GENERAL INFO

Title: /Principal_dataset/3b 3b-f__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328878
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H14N6O2S2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.648279
S2 C20 1.648102
H3 C11 1.083771
N4 C23 1.334311
N4 H29 1.004403
N4 H30 1.029347
N5 C17 1.342989
N5 H31 1.026767
N5 H32 1.004668
O6 C26 1.234143
O7 C16 1.230425
C8 C12 1.523399
C8 C15 1.509768
C8 H35 1.095004
C8 C25 1.507141
C9 C10 1.386388
C9 H36 1.084179
C9 C11 1.385322
C10 C12 1.389941
C10 H37 1.083578
C11 C13 1.386728
C12 C14 1.390384
C13 C14 1.384797
C13 H38 1.084051
C14 H39 1.083954
C15 C16 1.422967
C15 C17 1.379074
C16 N18 1.395185
C17 N19 1.371429
N18 H34 1.009598
N18 C20 1.350253
N19 C20 1.363323
N19 H28 1.008120
N21 C23 1.373177
N21 C22 1.362546
N21 H27 1.008194
C22 N24 1.351015
C23 C25 1.380367
N24 C26 1.392228
N24 H33 1.009369
C25 C26 1.421887

Total SCF energy

Value Units
Total Energy -1854.17432693 Eh
Nuclear Repulsion 2508.68955432 Eh
Electronic Energy -4362.86388124 Eh
One Electron Energy -7528.10404695 Eh
Two Electron Energy 3165.24016571 Eh
Potential Energy -3701.72715559 Eh
Kinetic Energy 1847.55282866 Eh
Virial Ratio 2.00358393

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.95195 -2.96065 -0.00870
y 9.74041 -9.48181 0.25860
z 7.61018 -7.35146 0.25872
μ [Debye] 0.93006

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -68.140617 0.00 0 0.0000
1 singlet -67.994862 3.97 31989 312.606 9.24E-05 2.44E-02 1.85E-02 3.17E-03 3.08E-02
2 singlet -67.994575 3.97 32052 311.994 3.11E-05 6.89E-03 5.89E-03 -1.54E-02 1.78E-02
3 singlet -67.981686 4.32 34881 286.691 3.40E-01 1.75 -3.10E-01 -2.22E-01 1.79
4 singlet -67.978864 4.40 35500 281.689 7.02E-03 -2.19E-01 1.13E-01 6.61E-02 2.55E-01
5 singlet -67.970314 4.63 37377 267.546 2.98E-02 4.59E-02 -3.25E-01 -3.93E-01 5.12E-01
6 singlet -67.967064 4.72 38090 262.536 4.63E-02 9.49E-02 5.05E-01 -3.68E-01 6.33E-01
7 singlet -67.965116 4.78 38518 259.622 1.86E-02 2.31E-01 -2.78E-01 1.69E-01 3.99E-01
8 singlet -67.963268 4.83 38923 256.918 1.09E-02 2.73E-01 4.11E-02 1.26E-01 3.03E-01
9 singlet -67.962643 4.84 39061 256.015 3.02E-03 -1.49E-01 2.61E-02 -4.94E-02 1.59E-01
10 singlet -67.961226 4.88 39372 253.993 1.47E-03 1.42E-02 6.64E-02 -8.79E-02 1.11E-01
11 singlet -67.960289 4.91 39577 252.674 1.71E-01 -3.14E-01 -8.54E-01 -7.72E-01 1.19
12 singlet -67.955737 5.03 40576 246.452 2.24E-02 4.25E-01 -3.48E-02 1.44E-03 4.26E-01
13 singlet -67.955709 5.03 40582 246.414 1.65E-01 -1.15 1.04E-01 7.12E-02 1.15
14 singlet -67.954050 5.08 40946 244.224 4.12E-02 4.77E-01 -2.11E-01 -2.41E-01 5.76E-01
15 singlet -67.952668 5.11 41250 242.428 1.09E-02 -2.60E-01 -7.11E-03 -1.39E-01 2.95E-01
16 singlet -67.951779 5.14 41445 241.286 3.61E-02 1.63E-01 -4.03E-01 -3.12E-01 5.35E-01
17 singlet -67.951258 5.15 41559 240.623 5.43E-03 -1.69E-01 -1.06E-01 -5.32E-02 2.07E-01
18 singlet -67.949925 5.19 41852 238.940 1.65E-02 -2.56E-01 -4.05E-02 -2.49E-01 3.60E-01
19 singlet -67.947970 5.24 42281 236.516 3.87E-03 1.71E-01 1.10E-02 -2.13E-02 1.73E-01
20 singlet -67.946473 5.28 42610 234.692 6.02E-02 -6.27E-01 -1.35E-02 2.66E-01 6.82E-01
21 singlet -67.945758 5.30 42766 233.831 1.15E-02 9.22E-02 -2.14E-01 1.86E-01 2.98E-01
22 singlet -67.944964 5.32 42941 232.881 2.65E-02 5.29E-02 -3.01E-01 3.31E-01 4.51E-01
23 singlet -67.944659 5.33 43008 232.519 1.60E-02 -9.68E-02 -3.36E-01 2.13E-02 3.50E-01
24 singlet -67.943841 5.35 43187 231.553 3.21E-04 -4.73E-02 1.42E-02 -3.57E-03 4.94E-02
25 singlet -67.942979 5.38 43376 230.543 7.25E-04 -6.51E-02 2.76E-02 -2.23E-02 7.42E-02
26 singlet -67.942201 5.40 43547 229.639 3.57E-03 -4.29E-02 1.40E-01 7.45E-02 1.64E-01
27 singlet -67.941603 5.42 43678 228.949 1.49E-02 3.06E-01 -1.38E-01 7.08E-03 3.35E-01
28 singlet -67.940855 5.44 43843 228.091 2.28E-02 3.42E-01 3.90E-02 2.28E-01 4.13E-01
29 singlet -67.940355 5.45 43952 227.522 1.01E-01 -7.26E-01 4.66E-01 1.15E-01 8.71E-01
30 singlet -67.938986 5.49 44253 225.977 2.26E-01 -1.22 4.21E-01 -3.72E-02 1.29
31 singlet -67.937760 5.52 44522 224.612 3.77E-03 1.10E-01 6.21E-02 1.08E-01 1.67E-01
32 singlet -67.936411 5.56 44818 223.128 1.03E-02 -1.03E-01 -1.78E-01 -1.81E-01 2.75E-01
33 singlet -67.935768 5.57 44959 222.427 2.96E-02 -1.00E-03 3.10E-01 3.47E-01 4.65E-01
34 singlet -67.934202 5.62 45303 220.740 1.61E-03 9.63E-02 -3.81E-02 -3.21E-02 1.08E-01
35 singlet -67.931651 5.69 45863 218.045 5.79E-02 2.60E-01 2.93E-01 5.12E-01 6.44E-01
36 singlet -67.930796 5.71 46050 217.156 1.64E-03 2.27E-02 2.25E-02 1.03E-01 1.08E-01
37 singlet -67.930193 5.73 46182 216.535 2.32E-04 2.12E-02 3.16E-02 -1.45E-02 4.07E-02
38 singlet -67.929457 5.75 46344 215.779 3.99E-03 1.14E-01 -1.02E-01 -6.94E-02 1.68E-01
39 singlet -67.929051 5.76 46433 215.365 6.34E-03 -1.38E-01 1.04E-01 1.22E-01 2.12E-01
40 singlet -67.928981 5.76 46449 215.294 2.77E-02 -5.63E-02 4.02E-01 1.76E-01 4.43E-01
41 singlet -67.928030 5.78 46657 214.331 6.31E-04 -5.16E-02 -3.16E-02 2.80E-02 6.67E-02
42 singlet -67.926807 5.82 46926 213.105 1.10E-02 1.29E-01 1.35E-01 2.05E-01 2.77E-01
43 singlet -67.926510 5.83 46991 212.810 2.26E-03 -9.16E-02 -6.74E-02 5.40E-02 1.25E-01
44 singlet -67.926124 5.84 47076 212.426 6.36E-03 5.55E-02 -1.86E-01 8.23E-02 2.11E-01
45 singlet -67.925540 5.85 47204 211.850 1.10E-03 -6.26E-02 -5.34E-03 6.11E-02 8.76E-02
46 singlet -67.924723 5.87 47383 211.048 2.96E-03 -2.54E-02 -9.09E-02 -1.08E-01 1.43E-01
47 singlet -67.924182 5.89 47502 210.520 7.33E-03 1.96E-01 -1.00E-01 4.69E-02 2.25E-01
48 singlet -67.923715 5.90 47604 210.067 3.06E-02 -3.77E-01 2.62E-01 -3.05E-02 4.60E-01
49 singlet -67.922267 5.94 47922 208.674 2.43E-02 3.53E-01 4.16E-02 -2.00E-01 4.08E-01
50 singlet -67.921882 5.95 48007 208.307 1.26E-02 2.79E-01 -8.19E-04 9.10E-02 2.94E-01
51 singlet -67.920954 5.98 48210 207.426 2.40E-03 -7.59E-02 -9.95E-02 -2.75E-02 1.28E-01
52 singlet -67.920726 5.98 48260 207.212 1.22E-02 -2.48E-01 7.28E-02 1.28E-01 2.89E-01
53 singlet -67.919597 6.01 48508 206.153 5.14E-03 4.01E-02 1.13E-01 -1.43E-01 1.86E-01
54 singlet -67.919373 6.02 48557 205.945 1.42E-02 6.77E-02 2.87E-01 -9.54E-02 3.10E-01
55 singlet -67.918954 6.03 48649 205.555 4.57E-02 -2.36E-01 -3.16E-01 3.92E-01 5.56E-01
56 singlet -67.918613 6.04 48724 205.240 5.99E-02 -2.79E-01 -4.67E-01 3.28E-01 6.36E-01
57 singlet -67.917533 6.07 48961 204.246 1.92E-03 1.43E-02 7.08E-02 -8.79E-02 1.13E-01
58 singlet -67.917440 6.07 48981 204.161 7.70E-03 1.91E-01 2.33E-03 -1.23E-01 2.27E-01
59 singlet -67.916133 6.11 49268 202.972 7.06E-03 -6.79E-02 -1.83E-01 -9.36E-02 2.17E-01
60 singlet -67.915917 6.11 49316 202.777 3.02E-02 3.44E-01 2.35E-01 -1.66E-01 4.49E-01
61 singlet -67.915362 6.13 49438 202.277 9.44E-03 1.87E-01 9.92E-02 1.33E-01 2.50E-01
62 singlet -67.915091 6.14 49497 202.035 2.49E-02 -3.04E-01 -7.61E-02 2.59E-01 4.07E-01
63 singlet -67.914566 6.15 49612 201.566 2.34E-02 -1.99E-01 -3.36E-01 5.43E-02 3.94E-01
64 singlet -67.913992 6.17 49738 201.055 3.30E-02 -1.44E-01 -2.44E-01 3.71E-01 4.67E-01
65 singlet -67.913272 6.19 49896 200.418 9.16E-03 1.17E-01 1.42E-01 1.62E-01 2.45E-01
66 singlet -67.911906 6.22 50196 199.221 8.30E-03 -1.42E-01 -1.16E-01 -1.43E-01 2.33E-01
67 singlet -67.911177 6.24 50356 198.588 5.21E-03 -6.86E-02 -1.56E-01 -7.06E-02 1.84E-01
68 singlet -67.910880 6.25 50421 198.332 7.46E-03 1.89E-01 1.13E-01 9.00E-05 2.20E-01
69 singlet -67.910442 6.26 50517 197.953 7.03E-03 -2.71E-03 -1.89E-01 -1.00E-01 2.14E-01
70 singlet -67.909540 6.29 50715 197.181 9.94E-03 -1.27E-01 -7.30E-02 -2.07E-01 2.54E-01
71 singlet -67.908073 6.33 51037 195.937 1.53E-03 -3.92E-02 -7.21E-03 9.10E-02 9.94E-02
72 singlet -67.907618 6.34 51137 195.555 1.91E-03 1.71E-03 -8.44E-02 7.21E-02 1.11E-01
73 singlet -67.906624 6.37 51355 194.724 7.48E-03 -7.44E-03 2.11E-01 -5.83E-02 2.19E-01
74 singlet -67.906048 6.38 51482 194.246 1.91E-03 -7.09E-02 -4.66E-03 8.46E-02 1.10E-01
75 singlet -67.905546 6.40 51592 193.831 1.60E-02 1.93E-01 1.55E-03 -2.54E-01 3.20E-01
76 singlet -67.903615 6.45 52016 192.252 5.74E-03 1.53E-01 1.12E-01 1.32E-02 1.90E-01
77 singlet -67.902805 6.47 52193 191.597 3.27E-03 8.95E-03 -6.96E-02 -1.25E-01 1.43E-01
78 singlet -67.902337 6.48 52296 191.221 1.42E-03 -6.92E-02 4.86E-02 -4.22E-02 9.46E-02
79 singlet -67.901955 6.49 52380 190.915 9.89E-03 1.59E-02 2.46E-01 3.66E-02 2.49E-01
80 singlet -67.901559 6.51 52467 190.598 2.52E-03 2.96E-02 -1.14E-01 -4.37E-02 1.25E-01
81 singlet -67.901201 6.51 52545 190.313 3.56E-03 -5.88E-02 1.05E-01 8.76E-02 1.49E-01
82 singlet -67.900845 6.52 52624 190.031 4.90E-03 -7.38E-03 1.29E-01 1.17E-01 1.75E-01
83 singlet -67.900601 6.53 52677 189.838 8.29E-04 1.61E-02 -3.56E-02 -6.04E-02 7.19E-02
84 singlet -67.900299 6.54 52743 189.599 4.66E-03 -2.23E-02 -1.37E-01 -9.78E-02 1.70E-01
85 singlet -67.899914 6.55 52828 189.296 1.54E-02 -1.11E-02 -2.22E-01 -2.16E-01 3.10E-01
86 singlet -67.898714 6.58 53091 188.357 1.59E-02 1.41E-01 5.30E-02 2.75E-01 3.14E-01
87 singlet -67.898486 6.59 53141 188.179 2.49E-03 6.23E-02 -6.51E-02 8.57E-02 1.24E-01
88 singlet -67.897234 6.62 53416 187.211 2.39E-03 -6.05E-02 2.54E-02 1.02E-01 1.21E-01
89 singlet -67.896701 6.64 53533 186.802 4.90E-03 -7.21E-03 1.50E-01 -8.69E-02 1.73E-01
90 singlet -67.895942 6.66 53700 186.223 3.86E-03 8.59E-02 1.20E-01 -4.10E-02 1.53E-01
91 singlet -67.895762 6.66 53739 186.086 2.84E-03 -7.08E-02 -9.90E-02 -5.07E-02 1.31E-01
92 singlet -67.895489 6.67 53799 185.878 1.38E-02 2.72E-01 -7.60E-02 -6.93E-02 2.91E-01
93 singlet -67.895353 6.67 53829 185.775 5.74E-03 8.30E-02 -1.62E-01 -4.36E-02 1.87E-01
94 singlet -67.895167 6.68 53870 185.635 5.49E-03 -1.02E-01 -8.15E-02 -1.27E-01 1.83E-01
95 singlet -67.894886 6.69 53931 185.422 4.59E-03 -9.52E-02 7.51E-02 -1.15E-01 1.67E-01
96 singlet -67.894144 6.71 54094 184.864 2.56E-03 -1.21E-01 -2.71E-02 -5.17E-03 1.24E-01
97 singlet -67.893564 6.72 54222 184.430 8.19E-03 1.99E-01 -7.18E-02 -6.85E-02 2.23E-01
98 singlet -67.893456 6.73 54245 184.349 2.60E-02 3.76E-01 -1.26E-01 9.09E-03 3.97E-01
99 singlet -67.892976 6.74 54351 183.992 9.97E-03 -2.01E-01 1.38E-01 2.75E-02 2.45E-01
100 singlet -67.892312 6.76 54496 183.500 1.88E-02 -3.10E-01 -1.16E-01 6.28E-02 3.37E-01
101 singlet -67.891990 6.77 54567 183.263 7.70E-03 -1.96E-01 1.98E-02 8.63E-02 2.15E-01
102 singlet -67.891754 6.77 54619 183.089 1.42E-02 -3.15E-03 2.87E-01 5.68E-02 2.93E-01
103 singlet -67.891580 6.78 54657 182.961 5.20E-04 -5.52E-02 -1.79E-03 8.89E-03 5.60E-02
104 singlet -67.891183 6.79 54744 182.670 5.21E-03 -1.51E-01 4.75E-02 -7.84E-02 1.77E-01
105 singlet -67.890794 6.80 54830 182.385 3.77E-03 6.64E-02 1.26E-01 4.76E-02 1.50E-01
106 singlet -67.890604 6.80 54871 182.246 1.44E-01 6.72E-01 -6.13E-01 1.90E-01 9.30E-01
107 singlet -67.890274 6.81 54944 182.006 7.36E-04 1.41E-02 6.05E-02 -2.33E-02 6.64E-02
108 singlet -67.889693 6.83 55071 181.585 1.05E-02 -1.88E-01 -1.27E-01 1.06E-01 2.51E-01
109 singlet -67.889190 6.84 55182 181.222 3.95E-02 -3.89E-01 2.21E-01 -1.87E-01 4.85E-01
110 singlet -67.888606 6.86 55310 180.801 7.14E-03 -1.81E-01 -7.13E-02 6.63E-02 2.06E-01
111 singlet -67.888404 6.86 55354 180.657 1.68E-02 2.91E-01 -1.06E-01 5.99E-02 3.16E-01
112 singlet -67.887782 6.88 55491 180.212 4.10E-03 2.23E-02 1.11E-01 -1.06E-01 1.56E-01
113 singlet -67.887307 6.89 55595 179.874 2.24E-02 2.55E-01 -2.59E-01 -2.23E-02 3.64E-01
114 singlet -67.886054 6.93 55870 178.989 2.25E-03 -6.53E-02 1.11E-02 9.44E-02 1.15E-01
115 singlet -67.885753 6.94 55936 178.778 1.90E-02 -3.26E-01 7.47E-02 -4.47E-03 3.34E-01
116 singlet -67.885380 6.95 56018 178.516 5.02E-02 -1.66E-01 -3.35E-01 3.93E-01 5.43E-01
117 singlet -67.883902 6.99 56342 177.489 1.12E-01 -2.33E-02 -6.67E-01 4.61E-01 8.11E-01
118 singlet -67.883715 6.99 56383 177.359 3.91E-03 2.40E-02 -9.21E-02 -1.17E-01 1.51E-01
119 singlet -67.882794 7.02 56585 176.726 4.03E-02 3.83E-01 1.96E-01 2.20E-01 4.84E-01
120 singlet -67.882579 7.02 56633 176.579 1.48E-01 -1.21E-01 -6.51E-01 6.53E-01 9.30E-01
121 singlet -67.882002 7.04 56759 176.185 9.36E-02 -4.81E-01 -5.56E-01 3.04E-02 7.36E-01
122 singlet -67.881898 7.04 56782 176.114 5.90E-02 1.08E-01 9.38E-02 -5.67E-01 5.85E-01
123 singlet -67.881749 7.04 56815 176.013 1.17E-02 -1.91E-02 1.09E-01 -2.36E-01 2.61E-01
124 singlet -67.881203 7.06 56935 175.642 8.34E-02 4.89E-01 4.93E-01 1.10E-02 6.94E-01
125 singlet -67.880670 7.07 57052 175.282 7.74E-02 2.20E-02 5.98E-01 -2.95E-01 6.68E-01
126 singlet -67.880455 7.08 57099 175.137 2.30E-01 -1.39E-01 -1.03 4.90E-01 1.15
127 singlet -67.879827 7.10 57237 174.715 1.09E-01 4.89E-01 6.07E-01 -1.46E-01 7.93E-01
128 singlet -67.879361 7.11 57339 174.404 6.47E-02 -2.59E-01 -4.76E-01 2.77E-01 6.09E-01
129 singlet -67.878995 7.12 57419 174.159 1.19E-01 3.26E-02 -6.10E-01 -5.56E-01 8.27E-01
130 singlet -67.878549 7.13 57517 173.864 1.97E-02 -1.34E-01 9.44E-03 -3.07E-01 3.36E-01
131 singlet -67.877929 7.15 57653 173.453 3.81E-02 4.41E-02 -8.91E-02 4.55E-01 4.66E-01
132 singlet -67.877301 7.17 57791 173.039 5.94E-02 -2.70E-01 5.09E-01 -7.34E-02 5.81E-01
133 singlet -67.876723 7.18 57918 172.660 6.07E-02 -5.22E-01 -2.66E-01 -4.01E-02 5.87E-01
134 singlet -67.876533 7.19 57959 172.536 1.80E-02 2.43E-01 -5.88E-02 -1.99E-01 3.20E-01
135 singlet -67.876074 7.20 58060 172.237 1.12E-01 -2.59E-01 4.43E-01 6.10E-01 7.98E-01
136 singlet -67.875740 7.21 58133 172.020 9.21E-03 -2.24E-01 -2.02E-02 -3.74E-02 2.28E-01
137 singlet -67.875348 7.22 58220 171.765 3.95E-02 8.91E-02 -3.67E-01 -2.84E-01 4.72E-01
138 singlet -67.874864 7.23 58326 171.453 8.69E-03 -4.44E-02 -2.15E-01 -2.44E-02 2.21E-01
139 singlet -67.874647 7.24 58373 171.313 5.54E-02 -1.19E-01 -5.45E-01 -2.65E-02 5.59E-01
140 singlet -67.874178 7.25 58476 171.011 8.98E-03 -3.76E-02 -1.80E-01 1.28E-01 2.24E-01
141 singlet -67.873973 7.26 58521 170.880 2.04E-02 -2.22E-01 2.55E-01 -1.74E-03 3.39E-01
142 singlet -67.873855 7.26 58547 170.804 1.57E-02 -1.09E-01 -5.78E-03 2.76E-01 2.97E-01
143 singlet -67.873364 7.27 58655 170.490 3.34E-03 -2.36E-02 -6.88E-02 -1.16E-01 1.36E-01
144 singlet -67.872967 7.28 58742 170.238 8.52E-03 -1.95E-01 -1.72E-02 -9.63E-02 2.18E-01
145 singlet -67.872830 7.29 58772 170.150 1.75E-03 -9.44E-02 -2.84E-02 -8.81E-03 9.90E-02
146 singlet -67.872658 7.29 58810 170.041 3.37E-02 -4.08E-01 2.77E-02 -1.45E-01 4.34E-01
147 singlet -67.872296 7.30 58889 169.811 4.58E-02 3.26E-01 3.52E-01 1.58E-01 5.06E-01
148 singlet -67.872178 7.30 58915 169.737 1.63E-02 9.12E-02 4.70E-02 2.84E-01 3.02E-01
149 singlet -67.871384 7.33 59090 169.236 4.36E-02 -2.20E-01 -4.11E-01 -1.58E-01 4.93E-01
150 singlet -67.871007 7.34 59172 169.000 4.94E-03 5.06E-02 -1.24E-01 -9.78E-02 1.65E-01
151 singlet -67.870627 7.35 59256 168.762 2.97E-02 5.88E-02 -1.19E-01 -3.83E-01 4.06E-01
152 singlet -67.870405 7.35 59305 168.623 7.55E-02 -4.11E-01 4.76E-01 1.52E-01 6.47E-01
153 singlet -67.870081 7.36 59375 168.422 7.52E-02 -1.92E-01 6.12E-01 -6.34E-02 6.45E-01
154 singlet -67.869933 7.37 59408 168.329 8.15E-04 4.40E-02 5.01E-02 -7.95E-03 6.72E-02
155 singlet -67.869660 7.37 59468 168.159 5.08E-03 4.24E-02 1.34E-01 -9.12E-02 1.67E-01
156 singlet -67.869536 7.38 59495 168.083 1.15E-04 -1.62E-02 -1.91E-02 -2.73E-03 2.52E-02
157 singlet -67.869439 7.38 59516 168.023 1.46E-01 -2.09E-01 -8.53E-01 -1.87E-01 8.98E-01
158 singlet -67.868659 7.40 59688 167.541 2.34E-03 -1.68E-02 7.88E-02 -8.03E-02 1.13E-01
159 singlet -67.868306 7.41 59765 167.323 2.08E-02 2.50E-01 -2.24E-01 -4.23E-02 3.38E-01
160 singlet -67.867506 7.43 59941 166.833 3.40E-02 1.71E-01 3.95E-01 4.01E-02 4.32E-01
161 singlet -67.867073 7.44 60036 166.569 5.17E-03 8.88E-03 -1.53E-01 -6.79E-02 1.68E-01
162 singlet -67.866808 7.45 60094 166.408 1.03E-01 2.79E-01 6.85E-01 -1.34E-01 7.52E-01
163 singlet -67.866293 7.46 60207 166.096 2.37E-02 -1.86E-01 -2.87E-01 1.11E-01 3.60E-01
164 singlet -67.866055 7.47 60259 165.952 2.76E-03 -9.03E-02 -8.18E-02 1.55E-02 1.22E-01
165 singlet -67.865685 7.48 60340 165.728 2.30E-02 -3.47E-01 6.71E-02 2.36E-02 3.54E-01
166 singlet -67.865209 7.49 60445 165.442 1.21E-02 2.31E-01 -1.11E-01 2.09E-02 2.57E-01
167 singlet -67.865029 7.50 60484 165.334 6.01E-03 1.68E-01 -5.49E-02 -3.67E-02 1.80E-01
168 singlet -67.864720 7.51 60552 165.149 1.24E-02 2.31E-01 -1.15E-01 2.71E-02 2.59E-01
169 singlet -67.863986 7.53 60713 164.710 1.20E-02 -1.01E-02 1.78E-01 1.83E-01 2.56E-01
170 singlet -67.863595 7.54 60799 164.478 1.77E-02 -2.14E-01 -1.08E-01 1.96E-01 3.10E-01
171 singlet -67.863362 7.54 60850 164.340 2.45E-02 9.70E-03 3.37E-01 1.38E-01 3.64E-01
172 singlet -67.863289 7.55 60866 164.296 4.64E-02 3.24E-01 2.79E-01 2.60E-01 5.01E-01
173 singlet -67.862415 7.57 61058 163.781 5.81E-02 -2.47E-01 -2.64E-01 -4.27E-01 5.59E-01
174 singlet -67.862015 7.58 61146 163.545 1.16E-01 -2.34E-01 7.11E-01 2.55E-01 7.90E-01
175 singlet -67.861447 7.60 61271 163.212 1.17E-02 1.90E-01 -5.71E-02 1.53E-01 2.50E-01
176 singlet -67.861202 7.60 61324 163.069 1.22E-02 -1.84E-01 -1.32E-01 -1.18E-01 2.56E-01
177 singlet -67.860895 7.61 61392 162.891 3.39E-03 4.75E-02 1.24E-01 2.13E-02 1.34E-01
178 singlet -67.860751 7.62 61423 162.807 7.30E-03 6.19E-02 1.87E-01 -1.60E-03 1.97E-01
179 singlet -67.860461 7.62 61487 162.638 1.80E-02 -6.42E-02 -2.26E-01 -2.01E-01 3.10E-01
180 singlet -67.860205 7.63 61543 162.489 4.88E-03 -5.87E-02 -1.71E-02 -1.49E-01 1.61E-01
181 singlet -67.859825 7.64 61626 162.270 1.64E-03 -7.46E-02 5.58E-02 9.54E-03 9.37E-02
182 singlet -67.859125 7.66 61780 161.866 3.50E-02 3.30E-01 2.52E-01 1.16E-01 4.32E-01
183 singlet -67.858517 7.68 61914 161.517 1.24E-02 1.61E-01 -1.38E-01 -1.44E-01 2.56E-01
184 singlet -67.858148 7.69 61995 161.306 1.51E-02 2.77E-01 -5.72E-02 2.28E-03 2.83E-01
185 singlet -67.857715 7.70 62090 161.059 1.40E-02 1.35E-01 -2.27E-01 -6.65E-02 2.72E-01
186 singlet -67.857536 7.70 62129 160.958 1.93E-03 4.63E-02 -8.96E-02 7.11E-03 1.01E-01
187 singlet -67.857334 7.71 62173 160.843 1.68E-02 1.07E-02 1.25E-02 2.98E-01 2.99E-01
188 singlet -67.856986 7.72 62250 160.645 6.40E-03 -1.57E-01 9.52E-02 2.89E-03 1.84E-01
189 singlet -67.856826 7.72 62285 160.555 7.07E-03 -1.82E-01 6.17E-02 -1.52E-02 1.93E-01
190 singlet -67.856435 7.73 62371 160.334 1.72E-02 -2.88E-01 8.06E-02 -3.24E-02 3.01E-01
191 singlet -67.856168 7.74 62429 160.184 9.58E-03 -1.48E-01 -1.14E-01 1.24E-01 2.24E-01
192 singlet -67.856024 7.74 62461 160.102 4.15E-03 -4.33E-02 1.37E-01 3.42E-02 1.47E-01
193 singlet -67.855735 7.75 62524 159.940 1.91E-02 -2.66E-01 -1.69E-01 -2.99E-02 3.17E-01
194 singlet -67.855360 7.76 62606 159.730 1.20E-01 -6.57E-01 -4.42E-01 7.76E-02 7.96E-01
195 singlet -67.854902 7.77 62707 159.474 1.95E-02 -6.65E-02 2.70E-01 -1.57E-01 3.20E-01
196 singlet -67.854796 7.78 62730 159.414 1.29E-02 6.59E-02 -2.52E-01 7.66E-03 2.60E-01
197 singlet -67.854631 7.78 62766 159.322 7.61E-03 1.80E-01 -8.31E-02 -2.17E-02 1.99E-01
198 singlet -67.854379 7.79 62822 159.182 6.96E-03 -1.26E-01 -4.25E-02 1.36E-01 1.90E-01
199 singlet -67.854037 7.80 62897 158.992 2.65E-02 3.47E-01 -3.93E-02 -1.29E-01 3.73E-01
200 singlet -67.853944 7.80 62917 158.941 2.50E-03 7.13E-03 -8.55E-02 -7.59E-02 1.14E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.97Osc. strength : 9.24E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.8451 97a -1.3641 42.82
93a -6.8451 98a -1.1707 12.26
93a -6.8451 99a -1.1064 17.95
94a -6.8212 97a -1.3641 3.95
95a -6.7795 97a -1.3641 16.14
95a -6.7795 99a -1.1064 2.05

2 singlet∆E (eV): 3.97Osc. strength : 3.11E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.8451 97a -1.3641 11.38
94a -6.8212 97a -1.3641 35.23
94a -6.8212 98a -1.1707 19.38
94a -6.8212 99a -1.1064 17.08
95a -6.7795 97a -1.3641 3.67
95a -6.7795 98a -1.1707 5.45
95a -6.7795 99a -1.1064 5.66

3 singlet∆E (eV): 4.32Osc. strength : 3.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 97a -1.3641 1.46
91a -7.2903 97a -1.3641 1.01
96a -6.3799 97a -1.3641 93.86

4 singlet∆E (eV): 4.40Osc. strength : 7.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.3799 97a -1.3641 1.18
96a -6.3799 98a -1.1707 55.6
96a -6.3799 99a -1.1064 37.28

5 singlet∆E (eV): 4.63Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.8212 97a -1.3641 1.54
95a -6.7795 97a -1.3641 6.13
96a -6.3799 98a -1.1707 34.31
96a -6.3799 99a -1.1064 52.24

6 singlet∆E (eV): 4.72Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 97a -1.3641 1.43
90a -7.4559 100a -0.8154 1.69
91a -7.2903 100a -0.8154 1.53
93a -6.8451 100a -0.8154 1.02
94a -6.8212 98a -1.1707 2.8
94a -6.8212 99a -1.1064 2.17
95a -6.7795 98a -1.1707 26.67
95a -6.7795 99a -1.1064 22.05
96a -6.3799 100a -0.8154 33.9

7 singlet∆E (eV): 4.78Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.8451 98a -1.1707 9.39
93a -6.8451 99a -1.1064 12.19
93a -6.8451 100a -0.8154 6.69
94a -6.8212 99a -1.1064 1.28
94a -6.8212 100a -0.8154 1.09
95a -6.7795 98a -1.1707 18.1
95a -6.7795 99a -1.1064 11.15
95a -6.7795 100a -0.8154 1.21
96a -6.3799 100a -0.8154 30.84

8 singlet∆E (eV): 4.83Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.8451 97a -1.3641 1.42
93a -6.8451 98a -1.1707 30.65
93a -6.8451 99a -1.1064 24.52
93a -6.8451 100a -0.8154 3.41
94a -6.8212 100a -0.8154 4.74
95a -6.7795 98a -1.1707 9.47
95a -6.7795 99a -1.1064 1.27
95a -6.7795 100a -0.8154 5.33
96a -6.3799 100a -0.8154 12.57
96a -6.3799 101a -0.6832 1.43

9 singlet∆E (eV): 4.84Osc. strength : 3.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.8451 100a -0.8154 1.93
94a -6.8212 98a -1.1707 39.74
94a -6.8212 99a -1.1064 24.88
94a -6.8212 100a -0.8154 11.95
95a -6.7795 100a -0.8154 4.9
96a -6.3799 100a -0.8154 7.98
96a -6.3799 101a -0.6832 3.82

10 singlet∆E (eV): 4.88Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.8212 98a -1.1707 1.06
94a -6.8212 99a -1.1064 1.72
95a -6.7795 102a -0.5266 2.53
96a -6.3799 100a -0.8154 1.59
96a -6.3799 101a -0.6832 85.28

11 singlet∆E (eV): 4.91Osc. strength : 1.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 97a -1.3641 1.3
92a -7.1709 97a -1.3641 8.3
93a -6.8451 97a -1.3641 5.05
94a -6.8212 97a -1.3641 11.92
95a -6.7795 97a -1.3641 53.3
95a -6.7795 98a -1.1707 1.12
95a -6.7795 100a -0.8154 3
96a -6.3799 98a -1.1707 2.97
96a -6.3799 99a -1.1064 2.86

12 singlet∆E (eV): 5.03Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.8451 101a -0.6832 2.79
94a -6.8212 101a -0.6832 2.24
95a -6.7795 98a -1.1707 2.45
95a -6.7795 99a -1.1064 4.01
95a -6.7795 101a -0.6832 8.26
96a -6.3799 102a -0.5266 72.02

13 singlet∆E (eV): 5.03Osc. strength : 1.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1709 98a -1.1707 1.93
93a -6.8451 97a -1.3641 1.95
93a -6.8451 99a -1.1064 3.6
93a -6.8451 100a -0.8154 1.14
94a -6.8212 98a -1.1707 2.45
94a -6.8212 99a -1.1064 4.1
94a -6.8212 100a -0.8154 2.77
95a -6.7795 98a -1.1707 19.95
95a -6.7795 99a -1.1064 31.9
95a -6.7795 100a -0.8154 9.25

14 singlet∆E (eV): 5.08Osc. strength : 4.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 98a -1.1707 2.03
90a -7.4559 99a -1.1064 1.38
91a -7.2903 98a -1.1707 3.22
91a -7.2903 99a -1.1064 2.43
92a -7.1709 97a -1.3641 4.68
93a -6.8451 100a -0.8154 5.88
94a -6.8212 97a -1.3641 3.52
94a -6.8212 100a -0.8154 10.24
95a -6.7795 98a -1.1707 5.49
95a -6.7795 99a -1.1064 9.27

15 singlet∆E (eV): 5.11Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1709 97a -1.3641 2.96
93a -6.8451 98a -1.1707 4.05
93a -6.8451 99a -1.1064 1.71
94a -6.8212 97a -1.3641 39.18
94a -6.8212 98a -1.1707 20.55
94a -6.8212 99a -1.1064 18.45
94a -6.8212 100a -0.8154 3.36
95a -6.7795 97a -1.3641 5.24

16 singlet∆E (eV): 5.14Osc. strength : 3.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1709 97a -1.3641 27.94
92a -7.1709 98a -1.1707 2.46
92a -7.1709 99a -1.1064 1.9
93a -6.8451 97a -1.3641 21.97
93a -6.8451 98a -1.1707 16.07
93a -6.8451 99a -1.1064 7.95
93a -6.8451 101a -0.6832 1.94
94a -6.8212 98a -1.1707 4.03
94a -6.8212 99a -1.1064 4.53
94a -6.8212 100a -0.8154 1.47

17 singlet∆E (eV): 5.15Osc. strength : 5.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1709 97a -1.3641 10.59
92a -7.1709 98a -1.1707 51.65
92a -7.1709 99a -1.1064 26.97
93a -6.8451 100a -0.8154 1.37

18 singlet∆E (eV): 5.19Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 97a -1.3641 1.06
92a -7.1709 97a -1.3641 38.73
92a -7.1709 98a -1.1707 4.15
92a -7.1709 99a -1.1064 3.4
93a -6.8451 97a -1.3641 7.74
93a -6.8451 98a -1.1707 19.83
93a -6.8451 99a -1.1064 12.05
95a -6.7795 97a -1.3641 6.06
95a -6.7795 98a -1.1707 2

19 singlet∆E (eV): 5.24Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2903 97a -1.3641 3.32
91a -7.2903 103a -0.3146 2.79
92a -7.1709 104a -0.2734 1.84
95a -6.7795 101a -0.6832 3.04
95a -6.7795 104a -0.2734 1.05
96a -6.3799 103a -0.3146 75.57
96a -6.3799 104a -0.2734 4.9

20 singlet∆E (eV): 5.28Osc. strength : 6.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2903 97a -1.3641 61.2
92a -7.1709 104a -0.2734 1.51
93a -6.8451 101a -0.6832 12.04
93a -6.8451 102a -0.5266 1.06
94a -6.8212 101a -0.6832 1.29
94a -6.8212 102a -0.5266 4.55
95a -6.7795 102a -0.5266 1.87
96a -6.3799 103a -0.3146 5.69
96a -6.3799 104a -0.2734 1.55

21 singlet∆E (eV): 5.30Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 97a -1.3641 1.96
91a -7.2903 97a -1.3641 6.73
91a -7.2903 98a -1.1707 1.33
92a -7.1709 98a -1.1707 1.63
92a -7.1709 99a -1.1064 2.39
93a -6.8451 97a -1.3641 1.5
93a -6.8451 98a -1.1707 1.69
93a -6.8451 101a -0.6832 34.58
93a -6.8451 102a -0.5266 11.22
93a -6.8451 106a 0.0837 1.41

22 singlet∆E (eV): 5.32Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 97a -1.3641 4.46
91a -7.2903 97a -1.3641 8.63
92a -7.1709 98a -1.1707 1.33
92a -7.1709 99a -1.1064 1.71
93a -6.8451 101a -0.6832 5.45
94a -6.8212 101a -0.6832 20.46
94a -6.8212 102a -0.5266 23.93
95a -6.7795 101a -0.6832 4.35
95a -6.7795 102a -0.5266 6.68
96a -6.3799 103a -0.3146 2.11

23 singlet∆E (eV): 5.33Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 104a -0.2734 1.06
94a -6.8212 101a -0.6832 4.91
94a -6.8212 102a -0.5266 3.78
96a -6.3799 103a -0.3146 5.47
96a -6.3799 104a -0.2734 79.51

24 singlet∆E (eV): 5.35Osc. strength : 3.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 100a -0.8154 1.04
90a -7.4559 97a -1.3641 1.04
90a -7.4559 98a -1.1707 1.5
90a -7.4559 99a -1.1064 1.14
90a -7.4559 103a -0.3146 1.02
91a -7.2903 97a -1.3641 1.31
91a -7.2903 98a -1.1707 2.08
91a -7.2903 99a -1.1064 1.24
91a -7.2903 103a -0.3146 1.61
92a -7.1709 98a -1.1707 5.41

25 singlet∆E (eV): 5.38Osc. strength : 7.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2903 98a -1.1707 4.24
91a -7.2903 103a -0.3146 1.57
92a -7.1709 98a -1.1707 8.11
92a -7.1709 99a -1.1064 14.93
92a -7.1709 100a -0.8154 5.19
92a -7.1709 104a -0.2734 1.79
93a -6.8451 100a -0.8154 2.86
94a -6.8212 98a -1.1707 2.51
94a -6.8212 99a -1.1064 9.86
94a -6.8212 100a -0.8154 33.97

26 singlet∆E (eV): 5.40Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 98a -1.1707 7.89
90a -7.4559 99a -1.1064 2.99
91a -7.2903 98a -1.1707 59.33
91a -7.2903 99a -1.1064 15.83
92a -7.1709 98a -1.1707 1.27
92a -7.1709 99a -1.1064 1.4
92a -7.1709 100a -0.8154 1.56
95a -6.7795 100a -0.8154 3.6

27 singlet∆E (eV): 5.42Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 97a -1.3641 2.34
91a -7.2903 97a -1.3641 2.68
92a -7.1709 98a -1.1707 12.4
92a -7.1709 99a -1.1064 18.87
92a -7.1709 100a -0.8154 5.26
93a -6.8451 98a -1.1707 1.16
93a -6.8451 99a -1.1064 5.46
93a -6.8451 100a -0.8154 36.59
93a -6.8451 101a -0.6832 1.23
94a -6.8212 99a -1.1064 1.77

28 singlet∆E (eV): 5.44Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 97a -1.3641 1.01
90a -7.4559 102a -0.5266 1.04
91a -7.2903 97a -1.3641 3.05
91a -7.2903 103a -0.3146 3.44
92a -7.1709 98a -1.1707 1.06
92a -7.1709 99a -1.1064 2.83
92a -7.1709 104a -0.2734 3.38
93a -6.8451 100a -0.8154 4.2
93a -6.8451 101a -0.6832 11.07
94a -6.8212 101a -0.6832 9.04

29 singlet∆E (eV): 5.45Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 97a -1.3641 8.9
90a -7.4559 103a -0.3146 3.17
91a -7.2903 97a -1.3641 6.05
91a -7.2903 103a -0.3146 4.75
92a -7.1709 98a -1.1707 3.07
92a -7.1709 99a -1.1064 8.65
92a -7.1709 100a -0.8154 1.66
92a -7.1709 103a -0.3146 1.02
92a -7.1709 104a -0.2734 5.95
93a -6.8451 99a -1.1064 1.42

30 singlet∆E (eV): 5.49Osc. strength : 2.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 97a -1.3641 66.22
90a -7.4559 98a -1.1707 1.99
91a -7.2903 103a -0.3146 1.46
92a -7.1709 100a -0.8154 4.02
92a -7.1709 104a -0.2734 1.21
93a -6.8451 99a -1.1064 1.55
93a -6.8451 100a -0.8154 6.18
93a -6.8451 101a -0.6832 2.8
95a -6.7795 104a -0.2734 1.21
96a -6.3799 97a -1.3641 1.14

31 singlet∆E (eV): 5.52Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 100a -0.8154 1.09
88a -8.5154 99a -1.1064 2.04
90a -7.4559 97a -1.3641 3.38
90a -7.4559 98a -1.1707 8.51
90a -7.4559 99a -1.1064 4.48
90a -7.4559 103a -0.3146 2.55
91a -7.2903 98a -1.1707 4.96
91a -7.2903 99a -1.1064 3.39
91a -7.2903 103a -0.3146 4.96
91a -7.2903 104a -0.2734 1.01

32 singlet∆E (eV): 5.56Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 101a -0.6832 3.26
91a -7.2903 98a -1.1707 1.64
91a -7.2903 99a -1.1064 4.35
91a -7.2903 101a -0.6832 4.06
93a -6.8451 102a -0.5266 5.67
94a -6.8212 102a -0.5266 13.26
95a -6.7795 102a -0.5266 49.15
96a -6.3799 101a -0.6832 2.57
96a -6.3799 102a -0.5266 1.55
96a -6.3799 105a 0.0073 2.74

33 singlet∆E (eV): 5.57Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2903 98a -1.1707 14.91
91a -7.2903 99a -1.1064 62.12
92a -7.1709 100a -0.8154 3.08
94a -6.8212 102a -0.5266 1.03
95a -6.7795 101a -0.6832 1.14
95a -6.7795 102a -0.5266 3.11

34 singlet∆E (eV): 5.62Osc. strength : 1.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 98a -1.1707 55.52
90a -7.4559 99a -1.1064 5.57
91a -7.2903 99a -1.1064 2.29
92a -7.1709 100a -0.8154 23.71
95a -6.7795 100a -0.8154 3.99

35 singlet∆E (eV): 5.69Osc. strength : 5.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 97a -1.3641 37.65
90a -7.4559 98a -1.1707 3.93
90a -7.4559 99a -1.1064 35.11
91a -7.2903 100a -0.8154 2.48
93a -6.8451 102a -0.5266 1.17
94a -6.8212 101a -0.6832 2.11
94a -6.8212 102a -0.5266 1.54
95a -6.7795 101a -0.6832 1.82

36 singlet∆E (eV): 5.71Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 97a -1.3641 1.87
92a -7.1709 101a -0.6832 1.53
94a -6.8212 103a -0.3146 1.05
95a -6.7795 101a -0.6832 5.43
95a -6.7795 103a -0.3146 5.25
95a -6.7795 107a 0.2547 1.61
96a -6.3799 105a 0.0073 18.44
96a -6.3799 106a 0.0837 53.38

37 singlet∆E (eV): 5.73Osc. strength : 2.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.7795 102a -0.5266 1.59
95a -6.7795 106a 0.0837 2.73
96a -6.3799 105a 0.0073 40.96
96a -6.3799 106a 0.0837 18.04
96a -6.3799 107a 0.2547 23.38
96a -6.3799 110a 0.5971 1.19

38 singlet∆E (eV): 5.75Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 97a -1.3641 22.58
89a -7.7560 98a -1.1707 2.93
90a -7.4559 98a -1.1707 2.22
90a -7.4559 99a -1.1064 5.08
90a -7.4559 100a -0.8154 3.03
91a -7.2903 100a -0.8154 53.58
96a -6.3799 106a 0.0837 1.62

39 singlet∆E (eV): 5.76Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 97a -1.3641 11.49
90a -7.4559 99a -1.1064 3.65
91a -7.2903 100a -0.8154 12.64
93a -6.8451 101a -0.6832 2.96
94a -6.8212 101a -0.6832 26.44
94a -6.8212 102a -0.5266 26.56
95a -6.7795 101a -0.6832 3.18
95a -6.7795 102a -0.5266 5.2

40 singlet∆E (eV): 5.76Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 97a -1.3641 10.25
90a -7.4559 98a -1.1707 7.41
90a -7.4559 99a -1.1064 25.69
90a -7.4559 100a -0.8154 1.08
91a -7.2903 100a -0.8154 12.71
91a -7.2903 101a -0.6832 1.02
94a -6.8212 101a -0.6832 9.98
94a -6.8212 102a -0.5266 7.15
94a -6.8212 103a -0.3146 1.09
95a -6.7795 102a -0.5266 4.42

41 singlet∆E (eV): 5.78Osc. strength : 6.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 97a -1.3641 3.84
89a -7.7560 103a -0.3146 1.84
90a -7.4559 99a -1.1064 3.81
90a -7.4559 101a -0.6832 1.73
91a -7.2903 100a -0.8154 3.3
91a -7.2903 101a -0.6832 1.55
92a -7.1709 101a -0.6832 1.26
92a -7.1709 103a -0.3146 2.56
93a -6.8451 103a -0.3146 5.68
94a -6.8212 102a -0.5266 2.67

42 singlet∆E (eV): 5.82Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1709 101a -0.6832 13.48
92a -7.1709 102a -0.5266 1.99
93a -6.8451 101a -0.6832 10.78
93a -6.8451 102a -0.5266 49.73
95a -6.7795 101a -0.6832 1.6
95a -6.7795 102a -0.5266 6.58
95a -6.7795 103a -0.3146 2.37
95a -6.7795 105a 0.0073 1
96a -6.3799 106a 0.0837 1.77

43 singlet∆E (eV): 5.83Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 97a -1.3641 1.3
87a -8.5818 98a -1.1707 1.34
87a -8.5818 99a -1.1064 3.73
87a -8.5818 100a -0.8154 8.65
88a -8.5154 97a -1.3641 4.35
88a -8.5154 98a -1.1707 14.02
88a -8.5154 99a -1.1064 29.64
88a -8.5154 100a -0.8154 20.64
92a -7.1709 100a -0.8154 3.39
95a -6.7795 100a -0.8154 1.8

44 singlet∆E (eV): 5.84Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 98a -1.1707 8.97
87a -8.5818 99a -1.1064 18.35
87a -8.5818 100a -0.8154 4.74
88a -8.5154 98a -1.1707 1.71
88a -8.5154 99a -1.1064 2.03
88a -8.5154 100a -0.8154 6.33
89a -7.7560 98a -1.1707 27.27
90a -7.4559 100a -0.8154 8.34
91a -7.2903 101a -0.6832 1.25
92a -7.1709 99a -1.1064 1.81

45 singlet∆E (eV): 5.85Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 98a -1.1707 4.88
87a -8.5818 99a -1.1064 9.53
87a -8.5818 100a -0.8154 3.74
88a -8.5154 98a -1.1707 1.64
88a -8.5154 99a -1.1064 2.68
88a -8.5154 100a -0.8154 2.53
89a -7.7560 98a -1.1707 8.54
89a -7.7560 99a -1.1064 1.58
89a -7.7560 102a -0.5266 1.34
90a -7.4559 100a -0.8154 3.41

46 singlet∆E (eV): 5.87Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 99a -1.1064 1.58
89a -7.7560 98a -1.1707 2.39
92a -7.1709 101a -0.6832 57.45
92a -7.1709 102a -0.5266 1.6
92a -7.1709 105a 0.0073 1.94
93a -6.8451 101a -0.6832 1.68
93a -6.8451 102a -0.5266 13.57
95a -6.7795 102a -0.5266 2.13
95a -6.7795 104a -0.2734 2.75
95a -6.7795 105a 0.0073 1.51

47 singlet∆E (eV): 5.89Osc. strength : 7.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 98a -1.1707 1.07
87a -8.5818 99a -1.1064 2.1
89a -7.7560 98a -1.1707 5.97
89a -7.7560 104a -0.2734 2.28
91a -7.2903 101a -0.6832 3.07
91a -7.2903 103a -0.3146 1.41
92a -7.1709 101a -0.6832 4.29
92a -7.1709 103a -0.3146 1.63
92a -7.1709 104a -0.2734 13.62
93a -6.8451 102a -0.5266 2.52

48 singlet∆E (eV): 5.90Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 98a -1.1707 1.03
87a -8.5818 99a -1.1064 1.97
89a -7.7560 98a -1.1707 21.14
89a -7.7560 102a -0.5266 1.42
90a -7.4559 100a -0.8154 11.09
90a -7.4559 101a -0.6832 5.33
91a -7.2903 101a -0.6832 8.34
91a -7.2903 102a -0.5266 1.56
92a -7.1709 104a -0.2734 2.55
93a -6.8451 102a -0.5266 2.52

49 singlet∆E (eV): 5.94Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 99a -1.1064 8.46
90a -7.4559 101a -0.6832 5.5
91a -7.2903 101a -0.6832 7.88
92a -7.1709 102a -0.5266 2.9
95a -6.7795 102a -0.5266 1.95
95a -6.7795 104a -0.2734 2.07
96a -6.3799 105a 0.0073 9.57
96a -6.3799 106a 0.0837 4.1
96a -6.3799 107a 0.2547 35.24
96a -6.3799 109a 0.5103 3.27

50 singlet∆E (eV): 5.95Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 98a -1.1707 2.52
89a -7.7560 99a -1.1064 47.74
90a -7.4559 97a -1.3641 1.85
90a -7.4559 100a -0.8154 18.77
91a -7.2903 100a -0.8154 1.18
91a -7.2903 101a -0.6832 1.58
91a -7.2903 102a -0.5266 1.79
93a -6.8451 103a -0.3146 3.58
95a -6.7795 103a -0.3146 1.61
96a -6.3799 107a 0.2547 1.48

51 singlet∆E (eV): 5.98Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 101a -0.6832 8.33
90a -7.4559 101a -0.6832 1.76
90a -7.4559 102a -0.5266 5.47
91a -7.2903 101a -0.6832 1.33
91a -7.2903 102a -0.5266 17.05
92a -7.1709 101a -0.6832 1.73
92a -7.1709 102a -0.5266 3.36
93a -6.8451 101a -0.6832 1.05
93a -6.8451 103a -0.3146 28.8
93a -6.8451 105a 0.0073 1.43

52 singlet∆E (eV): 5.98Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 98a -1.1707 1.51
89a -7.7560 99a -1.1064 5.93
89a -7.7560 101a -0.6832 7.79
90a -7.4559 100a -0.8154 4.2
90a -7.4559 102a -0.5266 5.47
91a -7.2903 102a -0.5266 15.76
93a -6.8451 103a -0.3146 19.82
94a -6.8212 103a -0.3146 8.01
95a -6.7795 103a -0.3146 11.44
96a -6.3799 108a 0.4371 3.46

53 singlet∆E (eV): 6.01Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 100a -0.8154 2.54
93a -6.8451 103a -0.3146 21.18
94a -6.8212 103a -0.3146 63.42
95a -6.7795 103a -0.3146 3.62

54 singlet∆E (eV): 6.02Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 97a -1.3641 1.39
88a -8.5154 97a -1.3641 1.02
89a -7.7560 98a -1.1707 2.52
89a -7.7560 99a -1.1064 1.06
90a -7.4559 100a -0.8154 5.62
91a -7.2903 101a -0.6832 1.61
93a -6.8451 103a -0.3146 1.17
94a -6.8212 104a -0.2734 51.2
94a -6.8212 106a 0.0837 4.57
94a -6.8212 107a 0.2547 1.16

55 singlet∆E (eV): 6.03Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 97a -1.3641 2.02
86a -8.7627 98a -1.1707 1.14
86a -8.7627 99a -1.1064 1.24
88a -8.5154 97a -1.3641 2.62
89a -7.7560 98a -1.1707 1.12
89a -7.7560 99a -1.1064 4.4
89a -7.7560 101a -0.6832 1.73
90a -7.4559 100a -0.8154 6.87
90a -7.4559 102a -0.5266 2.32
91a -7.2903 101a -0.6832 10.45

56 singlet∆E (eV): 6.04Osc. strength : 5.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 97a -1.3641 4.08
86a -8.7627 98a -1.1707 2.67
86a -8.7627 99a -1.1064 2.39
88a -8.5154 97a -1.3641 4.86
89a -7.7560 98a -1.1707 5.04
89a -7.7560 99a -1.1064 3.42
89a -7.7560 101a -0.6832 1.42
90a -7.4559 100a -0.8154 13.54
90a -7.4559 102a -0.5266 1.74
91a -7.2903 100a -0.8154 2.28

57 singlet∆E (eV): 6.07Osc. strength : 1.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1709 104a -0.2734 1.07
93a -6.8451 103a -0.3146 1.29
93a -6.8451 104a -0.2734 72.81
93a -6.8451 105a 0.0073 1.92
93a -6.8451 106a 0.0837 1.02
94a -6.8212 106a 0.0837 1.58
95a -6.7795 104a -0.2734 8.63
95a -6.7795 105a 0.0073 1.53

58 singlet∆E (eV): 6.07Osc. strength : 7.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5154 97a -1.3641 1.63
89a -7.7560 99a -1.1064 1.03
89a -7.7560 101a -0.6832 1.04
90a -7.4559 102a -0.5266 1.59
91a -7.2903 101a -0.6832 9.68
92a -7.1709 101a -0.6832 1.37
92a -7.1709 102a -0.5266 34.61
94a -6.8212 104a -0.2734 1.66
94a -6.8212 106a 0.0837 2.39
95a -6.7795 106a 0.0837 3.92

59 singlet∆E (eV): 6.11Osc. strength : 7.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 102a -0.5266 2.14
90a -7.4559 101a -0.6832 37.63
90a -7.4559 102a -0.5266 1.91
91a -7.2903 101a -0.6832 6.11
91a -7.2903 102a -0.5266 3.7
91a -7.2903 105a 0.0073 2.36
92a -7.1709 102a -0.5266 4.54
94a -6.8212 106a 0.0837 3.58
95a -6.7795 105a 0.0073 8.38
96a -6.3799 108a 0.4371 16.47

60 singlet∆E (eV): 6.11Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5154 97a -1.3641 2.66
88a -8.5154 98a -1.1707 1.43
89a -7.7560 99a -1.1064 1.22
89a -7.7560 100a -0.8154 2.33
90a -7.4559 101a -0.6832 1.2
93a -6.8451 101a -0.6832 1.03
93a -6.8451 103a -0.3146 6.42
93a -6.8451 104a -0.2734 8.95
93a -6.8451 105a 0.0073 23.48
93a -6.8451 106a 0.0837 14.62

61 singlet∆E (eV): 6.13Osc. strength : 9.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 101a -0.6832 1.51
89a -7.7560 102a -0.5266 1.42
90a -7.4559 101a -0.6832 14.06
90a -7.4559 102a -0.5266 5.64
91a -7.2903 101a -0.6832 2.37
91a -7.2903 102a -0.5266 3.14
91a -7.2903 105a 0.0073 2.15
92a -7.1709 101a -0.6832 1.13
92a -7.1709 105a 0.0073 1.78
93a -6.8451 105a 0.0073 2.05

62 singlet∆E (eV): 6.14Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 97a -1.3641 2.26
87a -8.5818 98a -1.1707 1.23
88a -8.5154 97a -1.3641 4.75
89a -7.7560 100a -0.8154 6.36
90a -7.4559 101a -0.6832 1.03
93a -6.8451 104a -0.2734 2.09
93a -6.8451 106a 0.0837 1.81
93a -6.8451 107a 0.2547 1.36
94a -6.8212 104a -0.2734 9.55
94a -6.8212 106a 0.0837 29.53

63 singlet∆E (eV): 6.15Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 97a -1.3641 1.71
86a -8.7627 97a -1.3641 4.64
87a -8.5818 97a -1.3641 11.97
87a -8.5818 98a -1.1707 1.33
88a -8.5154 97a -1.3641 10.22
88a -8.5154 98a -1.1707 17.49
88a -8.5154 99a -1.1064 3.19
89a -7.7560 99a -1.1064 1.01
89a -7.7560 100a -0.8154 30.15
90a -7.4559 100a -0.8154 1.44

64 singlet∆E (eV): 6.17Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 97a -1.3641 3.76
86a -8.7627 97a -1.3641 1.85
86a -8.7627 99a -1.1064 1.06
87a -8.5818 97a -1.3641 11.11
87a -8.5818 98a -1.1707 14.94
87a -8.5818 99a -1.1064 2.49
88a -8.5154 97a -1.3641 35.64
89a -7.7560 99a -1.1064 3.52
89a -7.7560 100a -0.8154 5.89
90a -7.4559 100a -0.8154 2.12

65 singlet∆E (eV): 6.19Osc. strength : 9.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 98a -1.1707 1.3
85a -8.9874 99a -1.1064 1.66
86a -8.7627 97a -1.3641 3.61
87a -8.5818 97a -1.3641 38.98
88a -8.5154 98a -1.1707 12.64
88a -8.5154 99a -1.1064 2.28
89a -7.7560 100a -0.8154 30.49

66 singlet∆E (eV): 6.22Osc. strength : 8.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2903 104a -0.2734 1.71
92a -7.1709 101a -0.6832 2.02
92a -7.1709 103a -0.3146 2.75
92a -7.1709 105a 0.0073 15.53
92a -7.1709 106a 0.0837 1.65
93a -6.8451 105a 0.0073 1.19
94a -6.8212 105a 0.0073 1.08
94a -6.8212 106a 0.0837 3.12
95a -6.7795 105a 0.0073 10.73
95a -6.7795 106a 0.0837 10.51

67 singlet∆E (eV): 6.24Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 101a -0.6832 1.39
90a -7.4559 102a -0.5266 3.05
91a -7.2903 104a -0.2734 2.46
92a -7.1709 103a -0.3146 5.07
92a -7.1709 104a -0.2734 1.45
92a -7.1709 105a 0.0073 1.56
93a -6.8451 105a 0.0073 1.75
93a -6.8451 106a 0.0837 4.6
94a -6.8212 105a 0.0073 1.34
94a -6.8212 106a 0.0837 5.41

68 singlet∆E (eV): 6.25Osc. strength : 7.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 101a -0.6832 12.62
90a -7.4559 102a -0.5266 15.58
90a -7.4559 103a -0.3146 1.3
91a -7.2903 101a -0.6832 6.92
91a -7.2903 102a -0.5266 38.68
91a -7.2903 103a -0.3146 1.16
92a -7.1709 103a -0.3146 1.32
92a -7.1709 104a -0.2734 1.49
95a -6.7795 106a 0.0837 3.28
96a -6.3799 108a 0.4371 2.32

69 singlet∆E (eV): 6.26Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 101a -0.6832 1.1
90a -7.4559 102a -0.5266 5.5
90a -7.4559 104a -0.2734 2.41
91a -7.2903 102a -0.5266 3.94
91a -7.2903 103a -0.3146 3.25
91a -7.2903 104a -0.2734 20.03
92a -7.1709 103a -0.3146 38.46
92a -7.1709 104a -0.2734 4.88
95a -6.7795 106a 0.0837 1.61
96a -6.3799 108a 0.4371 2.22

70 singlet∆E (eV): 6.29Osc. strength : 9.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 102a -0.5266 2.74
91a -7.2903 102a -0.5266 1.07
91a -7.2903 106a 0.0837 1.36
92a -7.1709 105a 0.0073 9.85
92a -7.1709 106a 0.0837 1.18
93a -6.8451 105a 0.0073 2.13
93a -6.8451 107a 0.2547 2.8
94a -6.8212 107a 0.2547 6.44
95a -6.7795 106a 0.0837 2.75
95a -6.7795 107a 0.2547 23.85

71 singlet∆E (eV): 6.33Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 101a -0.6832 1.91
91a -7.2903 106a 0.0837 1.14
92a -7.1709 105a 0.0073 1.9
94a -6.8212 106a 0.0837 5.66
94a -6.8212 107a 0.2547 3.47
95a -6.7795 106a 0.0837 10.4
95a -6.7795 107a 0.2547 13.43
95a -6.7795 109a 0.5103 1.72
96a -6.3799 106a 0.0837 1.67
96a -6.3799 107a 0.2547 1.29

72 singlet∆E (eV): 6.34Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.8212 102a -0.5266 1.18
94a -6.8212 105a 0.0073 63.29
94a -6.8212 106a 0.0837 1.89
94a -6.8212 107a 0.2547 1.8
94a -6.8212 108a 0.4371 1.24
94a -6.8212 109a 0.5103 4.08
94a -6.8212 110a 0.5971 3.95
94a -6.8212 113a 0.9830 1.09
95a -6.7795 105a 0.0073 9.12
95a -6.7795 106a 0.0837 1.67

73 singlet∆E (eV): 6.37Osc. strength : 7.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.8451 105a 0.0073 31.3
93a -6.8451 106a 0.0837 27.53
93a -6.8451 108a 0.4371 9.3
93a -6.8451 110a 0.5971 2.51
93a -6.8451 111a 0.6780 1.16
95a -6.7795 106a 0.0837 2.6
95a -6.7795 108a 0.4371 3.6
96a -6.3799 110a 0.5971 8.08
96a -6.3799 111a 0.6780 2.46

74 singlet∆E (eV): 6.38Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 101a -0.6832 28.44
89a -7.7560 102a -0.5266 3.91
90a -7.4559 101a -0.6832 5.95
90a -7.4559 102a -0.5266 26.76
90a -7.4559 103a -0.3146 7.16
90a -7.4559 104a -0.2734 1.33
91a -7.2903 103a -0.3146 7.9
95a -6.7795 107a 0.2547 2.6
96a -6.3799 108a 0.4371 1.16
96a -6.3799 110a 0.5971 1.58

75 singlet∆E (eV): 6.40Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 102a -0.5266 1.4
92a -7.1709 105a 0.0073 8.06
92a -7.1709 106a 0.0837 1.63
93a -6.8451 106a 0.0837 7.69
93a -6.8451 108a 0.4371 2.41
94a -6.8212 106a 0.0837 1.33
95a -6.7795 105a 0.0073 2.03
95a -6.7795 107a 0.2547 2.41
96a -6.3799 105a 0.0073 1.34
96a -6.3799 107a 0.2547 4.43

76 singlet∆E (eV): 6.45Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 101a -0.6832 12.76
90a -7.4559 102a -0.5266 4.38
90a -7.4559 103a -0.3146 46.32
91a -7.2903 103a -0.3146 26.28
92a -7.1709 104a -0.2734 1.22
96a -6.3799 103a -0.3146 1.17

77 singlet∆E (eV): 6.47Osc. strength : 3.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 101a -0.6832 1.02
90a -7.4559 105a 0.0073 6.12
91a -7.2903 101a -0.6832 1.33
91a -7.2903 105a 0.0073 25.35
91a -7.2903 106a 0.0837 3.56
92a -7.1709 105a 0.0073 24.01
93a -6.8451 106a 0.0837 1.4
94a -6.8212 105a 0.0073 2.76
95a -6.7795 105a 0.0073 3.77
95a -6.7795 106a 0.0837 2.84

78 singlet∆E (eV): 6.48Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 101a -0.6832 1.78
90a -7.4559 103a -0.3146 3.33
90a -7.4559 104a -0.2734 3.04
90a -7.4559 105a 0.0073 5.04
91a -7.2903 101a -0.6832 1.15
91a -7.2903 104a -0.2734 1.63
91a -7.2903 105a 0.0073 28.51
91a -7.2903 106a 0.0837 4.95
92a -7.1709 105a 0.0073 14.41
93a -6.8451 107a 0.2547 1.28

79 singlet∆E (eV): 6.49Osc. strength : 9.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 101a -0.6832 3.83
90a -7.4559 101a -0.6832 1.12
90a -7.4559 104a -0.2734 36.22
91a -7.2903 104a -0.2734 17.29
91a -7.2903 105a 0.0073 7.41
92a -7.1709 103a -0.3146 1.72
92a -7.1709 105a 0.0073 1.33
93a -6.8451 105a 0.0073 2.15
93a -6.8451 107a 0.2547 3.35
94a -6.8212 107a 0.2547 3.85

80 singlet∆E (eV): 6.50Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 97a -1.3641 1.43
89a -7.7560 102a -0.5266 2.39
90a -7.4559 104a -0.2734 14.77
91a -7.2903 104a -0.2734 6.05
93a -6.8451 105a 0.0073 3.69
93a -6.8451 107a 0.2547 3.18
94a -6.8212 106a 0.0837 5.38
94a -6.8212 107a 0.2547 30.93
94a -6.8212 109a 0.5103 2.7
94a -6.8212 110a 0.5971 1.82

81 singlet∆E (eV): 6.51Osc. strength : 3.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 101a -0.6832 2.98
89a -7.7560 102a -0.5266 14.47
90a -7.4559 105a 0.0073 2.42
91a -7.2903 105a 0.0073 2.64
92a -7.1709 106a 0.0837 3.41
93a -6.8451 105a 0.0073 2.18
93a -6.8451 106a 0.0837 1
93a -6.8451 107a 0.2547 16.88
93a -6.8451 109a 0.5103 4.6
94a -6.8212 106a 0.0837 2.15

82 singlet∆E (eV): 6.52Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 101a -0.6832 2.55
89a -7.7560 102a -0.5266 20.95
90a -7.4559 104a -0.2734 3.7
91a -7.2903 104a -0.2734 1.51
92a -7.1709 105a 0.0073 1.27
93a -6.8451 105a 0.0073 2.75
93a -6.8451 107a 0.2547 23.8
93a -6.8451 109a 0.5103 3.51
94a -6.8212 106a 0.0837 2.42
94a -6.8212 107a 0.2547 6.66

83 singlet∆E (eV): 6.53Osc. strength : 8.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 97a -1.3641 11.39
87a -8.5818 97a -1.3641 5.75
87a -8.5818 100a -0.8154 2.87
88a -8.5154 97a -1.3641 2.02
88a -8.5154 98a -1.1707 10.57
88a -8.5154 99a -1.1064 2.68
88a -8.5154 100a -0.8154 1.24
89a -7.7560 100a -0.8154 2.75
89a -7.7560 102a -0.5266 8.67
92a -7.1709 105a 0.0073 1.23

84 singlet∆E (eV): 6.54Osc. strength : 4.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 97a -1.3641 6.34
87a -8.5818 97a -1.3641 5.68
87a -8.5818 100a -0.8154 2.92
88a -8.5154 97a -1.3641 2.69
88a -8.5154 98a -1.1707 12.68
88a -8.5154 99a -1.1064 2.71
88a -8.5154 100a -0.8154 2.04
89a -7.7560 100a -0.8154 2.1
89a -7.7560 102a -0.5266 21.81
90a -7.4559 101a -0.6832 1.32

85 singlet∆E (eV): 6.55Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 102a -0.5266 2.4
90a -7.4559 102a -0.5266 1.56
92a -7.1709 106a 0.0837 1.57
93a -6.8451 107a 0.2547 1.74
93a -6.8451 111a 0.6780 2.72
94a -6.8212 111a 0.6780 2.76
95a -6.7795 108a 0.4371 3.04
95a -6.7795 110a 0.5971 3.09
95a -6.7795 111a 0.6780 10.6
95a -6.7795 116a 1.1021 1.65

86 singlet∆E (eV): 6.58Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 98a -1.1707 1.22
90a -7.4559 104a -0.2734 1.03
92a -7.1709 105a 0.0073 2.88
92a -7.1709 106a 0.0837 28.87
92a -7.1709 107a 0.2547 3.94
92a -7.1709 108a 0.4371 3.4
93a -6.8451 109a 0.5103 2.94
93a -6.8451 111a 0.6780 1.12
94a -6.8212 109a 0.5103 3.3
95a -6.7795 107a 0.2547 3.46

87 singlet∆E (eV): 6.59Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 97a -1.3641 18.23
87a -8.5818 97a -1.3641 1.22
87a -8.5818 98a -1.1707 19.72
87a -8.5818 99a -1.1064 1.62
88a -8.5154 97a -1.3641 12.2
88a -8.5154 98a -1.1707 10.45
88a -8.5154 100a -0.8154 11
89a -7.7560 100a -0.8154 2.33
89a -7.7560 102a -0.5266 1.07
95a -6.7795 109a 0.5103 3.74

88 singlet∆E (eV): 6.62Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 97a -1.3641 1.33
87a -8.5818 98a -1.1707 10.89
87a -8.5818 100a -0.8154 1.51
88a -8.5154 97a -1.3641 1.47
88a -8.5154 100a -0.8154 2.46
89a -7.7560 102a -0.5266 1.49
89a -7.7560 103a -0.3146 2
90a -7.4559 105a 0.0073 2.55
92a -7.1709 106a 0.0837 23.59
93a -6.8451 108a 0.4371 3.67

89 singlet∆E (eV): 6.64Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 97a -1.3641 12.31
87a -8.5818 97a -1.3641 8.03
87a -8.5818 98a -1.1707 21.88
87a -8.5818 99a -1.1064 2.76
87a -8.5818 100a -0.8154 6.68
88a -8.5154 98a -1.1707 6.26
88a -8.5154 99a -1.1064 2.35
88a -8.5154 100a -0.8154 3.27
89a -7.7560 100a -0.8154 1.19
92a -7.1709 106a 0.0837 1.95

90 singlet∆E (eV): 6.66Osc. strength : 3.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 97a -1.3641 5.62
87a -8.5818 98a -1.1707 2.12
93a -6.8451 108a 0.4371 1.86
94a -6.8212 106a 0.0837 3.92
94a -6.8212 108a 0.4371 15.64
94a -6.8212 109a 0.5103 15.99
94a -6.8212 111a 0.6780 1.22
94a -6.8212 112a 0.9361 6.66
94a -6.8212 114a 1.0617 2.27
94a -6.8212 115a 1.0867 9.15

91 singlet∆E (eV): 6.66Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 102a -0.5266 1.03
89a -7.7560 103a -0.3146 29.98
89a -7.7560 107a 0.2547 1.03
90a -7.4559 105a 0.0073 1.11
90a -7.4559 106a 0.0837 1
91a -7.2903 105a 0.0073 1.5
91a -7.2903 106a 0.0837 8.84
93a -6.8451 111a 0.6780 1.79
93a -6.8451 112a 0.9361 1.37
94a -6.8212 111a 0.6780 1.35

92 singlet∆E (eV): 6.67Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1709 106a 0.0837 5.27
92a -7.1709 107a 0.2547 1.26
93a -6.8451 109a 0.5103 3.19
93a -6.8451 111a 0.6780 1.3
93a -6.8451 112a 0.9361 6.33
93a -6.8451 113a 0.9830 1.1
93a -6.8451 115a 1.0867 3.36
93a -6.8451 116a 1.1021 2.5
94a -6.8212 108a 0.4371 2.47
95a -6.7795 108a 0.4371 1.51

93 singlet∆E (eV): 6.67Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 103a -0.3146 22.49
92a -7.1709 106a 0.0837 1.5
93a -6.8451 109a 0.5103 1.99
93a -6.8451 112a 0.9361 1.88
94a -6.8212 105a 0.0073 4.84
94a -6.8212 109a 0.5103 12.44
94a -6.8212 110a 0.5971 3.39
94a -6.8212 111a 0.6780 9.87
94a -6.8212 112a 0.9361 3.76
94a -6.8212 114a 1.0617 1.72

94 singlet∆E (eV): 6.68Osc. strength : 5.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 97a -1.3641 1.28
89a -7.7560 103a -0.3146 31.22
91a -7.2903 106a 0.0837 3.12
92a -7.1709 107a 0.2547 1.19
93a -6.8451 109a 0.5103 1.15
94a -6.8212 105a 0.0073 3.33
94a -6.8212 109a 0.5103 5.95
94a -6.8212 110a 0.5971 1.99
94a -6.8212 111a 0.6780 2.67
94a -6.8212 112a 0.9361 1.57

95 singlet∆E (eV): 6.69Osc. strength : 4.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 97a -1.3641 2.19
91a -7.2903 106a 0.0837 5.56
92a -7.1709 106a 0.0837 5.51
93a -6.8451 108a 0.4371 1.84
93a -6.8451 109a 0.5103 8.55
93a -6.8451 110a 0.5971 2.72
93a -6.8451 111a 0.6780 3.01
93a -6.8451 112a 0.9361 7.65
93a -6.8451 113a 0.9830 2.78
93a -6.8451 114a 1.0617 1.05

96 singlet∆E (eV): 6.71Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 97a -1.3641 2.28
92a -7.1709 106a 0.0837 1.8
93a -6.8451 105a 0.0073 2.62
93a -6.8451 106a 0.0837 16.39
93a -6.8451 108a 0.4371 40.07
93a -6.8451 110a 0.5971 4.2
93a -6.8451 111a 0.6780 2.02
93a -6.8451 116a 1.1021 3.61
94a -6.8212 108a 0.4371 2.99
95a -6.7795 106a 0.0837 1.77

97 singlet∆E (eV): 6.72Osc. strength : 8.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 104a -0.2734 36.77
90a -7.4559 104a -0.2734 1.84
90a -7.4559 105a 0.0073 1.63
90a -7.4559 106a 0.0837 1.15
91a -7.2903 105a 0.0073 1.52
91a -7.2903 106a 0.0837 19.31
91a -7.2903 108a 0.4371 1.37
92a -7.1709 107a 0.2547 1.22
93a -6.8451 108a 0.4371 2.52
95a -6.7795 104a -0.2734 1.14

98 singlet∆E (eV): 6.73Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 97a -1.3641 1.56
86a -8.7627 98a -1.1707 1.79
89a -7.7560 103a -0.3146 1.21
89a -7.7560 104a -0.2734 21.77
91a -7.2903 106a 0.0837 2.73
91a -7.2903 107a 0.2547 1.91
92a -7.1709 105a 0.0073 1.74
92a -7.1709 107a 0.2547 11.88
92a -7.1709 108a 0.4371 1.33
92a -7.1709 110a 0.5971 2.39

99 singlet∆E (eV): 6.74Osc. strength : 9.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 104a -0.2734 30.16
90a -7.4559 106a 0.0837 1.1
91a -7.2903 105a 0.0073 2.37
91a -7.2903 106a 0.0837 18.9
91a -7.2903 108a 0.4371 1.16
92a -7.1709 107a 0.2547 3.89
92a -7.1709 108a 0.4371 1.42
93a -6.8451 109a 0.5103 1.07
95a -6.7795 109a 0.5103 1.18
95a -6.7795 110a 0.5971 4.07

100 singlet∆E (eV): 6.76Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 98a -1.1707 2.09
87a -8.5818 99a -1.1064 20.81
87a -8.5818 100a -0.8154 6.97
88a -8.5154 97a -1.3641 6.11
88a -8.5154 99a -1.1064 26.2
88a -8.5154 100a -0.8154 28.06

101 singlet∆E (eV): 6.77Osc. strength : 7.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5154 99a -1.1064 1.14
88a -8.5154 100a -0.8154 1.01
92a -7.1709 108a 0.4371 1.11
93a -6.8451 108a 0.4371 3.37
93a -6.8451 115a 1.0867 1.5
94a -6.8212 105a 0.0073 1.09
94a -6.8212 106a 0.0837 1.4
94a -6.8212 107a 0.2547 1.27
94a -6.8212 108a 0.4371 20.84
94a -6.8212 109a 0.5103 1.73

102 singlet∆E (eV): 6.77Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 102a -0.5266 1.18
89a -7.7560 106a 0.0837 2.03
90a -7.4559 105a 0.0073 4.22
90a -7.4559 107a 0.2547 1.66
91a -7.2903 107a 0.2547 3.66
92a -7.1709 106a 0.0837 1.95
92a -7.1709 107a 0.2547 3.71
93a -6.8451 105a 0.0073 2.05
93a -6.8451 107a 0.2547 2.24
93a -6.8451 108a 0.4371 2.13

103 singlet∆E (eV): 6.78Osc. strength : 5.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 106a 0.0837 6.52
91a -7.2903 107a 0.2547 3.01
92a -7.1709 106a 0.0837 1.43
92a -7.1709 107a 0.2547 1.18
92a -7.1709 108a 0.4371 5.24
93a -6.8451 105a 0.0073 2.07
93a -6.8451 107a 0.2547 5.15
93a -6.8451 109a 0.5103 13.83
93a -6.8451 110a 0.5971 1.98
93a -6.8451 114a 1.0617 1.42

104 singlet∆E (eV): 6.79Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 105a 0.0073 7.35
90a -7.4559 106a 0.0837 2.24
91a -7.2903 105a 0.0073 1.41
91a -7.2903 107a 0.2547 1.01
92a -7.1709 107a 0.2547 17.86
92a -7.1709 108a 0.4371 1.45
92a -7.1709 110a 0.5971 2.29
93a -6.8451 107a 0.2547 2.11
93a -6.8451 109a 0.5103 8.45
94a -6.8212 108a 0.4371 3.83

105 singlet∆E (eV): 6.80Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 102a -0.5266 1.99
89a -7.7560 105a 0.0073 1.42
89a -7.7560 106a 0.0837 5.1
90a -7.4559 105a 0.0073 6.92
90a -7.4559 106a 0.0837 5.17
90a -7.4559 107a 0.2547 4.94
91a -7.2903 105a 0.0073 2.51
91a -7.2903 106a 0.0837 1.11
91a -7.2903 107a 0.2547 14.14
92a -7.1709 107a 0.2547 7.42

106 singlet∆E (eV): 6.80Osc. strength : 1.44E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 98a -1.1707 40.47
86a -8.7627 99a -1.1064 14.81
87a -8.5818 99a -1.1064 1.35
87a -8.5818 100a -0.8154 6.98
88a -8.5154 99a -1.1064 5.17
90a -7.4559 106a 0.0837 2.82
92a -7.1709 107a 0.2547 3.25
93a -6.8451 111a 0.6780 1.6
93a -6.8451 116a 1.1021 1.18
94a -6.8212 111a 0.6780 1.2

107 singlet∆E (eV): 6.81Osc. strength : 7.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 100a -0.8154 1.59
89a -7.7560 105a 0.0073 1.17
89a -7.7560 107a 0.2547 1.52
90a -7.4559 105a 0.0073 3.08
90a -7.4559 106a 0.0837 17.59
91a -7.2903 108a 0.4371 1.16
92a -7.1709 106a 0.0837 1.24
92a -7.1709 109a 0.5103 1.94
92a -7.1709 110a 0.5971 1.9
93a -6.8451 109a 0.5103 3.06

108 singlet∆E (eV): 6.83Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 99a -1.1064 5.61
87a -8.5818 100a -0.8154 9.18
88a -8.5154 99a -1.1064 2.11
88a -8.5154 100a -0.8154 1.7
90a -7.4559 105a 0.0073 1.66
92a -7.1709 107a 0.2547 1.98
93a -6.8451 108a 0.4371 2.27
93a -6.8451 111a 0.6780 26.54
93a -6.8451 113a 0.9830 3.84
93a -6.8451 115a 1.0867 1.99

109 singlet∆E (eV): 6.84Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 98a -1.1707 7.3
86a -8.7627 99a -1.1064 3.42
87a -8.5818 97a -1.3641 2.16
87a -8.5818 99a -1.1064 15.79
87a -8.5818 100a -0.8154 28.56
88a -8.5154 99a -1.1064 5.3
88a -8.5154 100a -0.8154 5.48
91a -7.2903 107a 0.2547 1.43
93a -6.8451 111a 0.6780 1.31
94a -6.8212 111a 0.6780 2.04

110 singlet∆E (eV): 6.86Osc. strength : 7.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 105a 0.0073 5.06
90a -7.4559 106a 0.0837 7.89
92a -7.1709 107a 0.2547 1.17
92a -7.1709 108a 0.4371 1.71
92a -7.1709 109a 0.5103 1.95
93a -6.8451 111a 0.6780 15.2
94a -6.8212 110a 0.5971 1.21
94a -6.8212 111a 0.6780 11.25
95a -6.7795 107a 0.2547 1.91
95a -6.7795 110a 0.5971 2.28

111 singlet∆E (eV): 6.86Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 98a -1.1707 6.6
86a -8.7627 99a -1.1064 3.17
87a -8.5818 100a -0.8154 1
93a -6.8451 111a 0.6780 7.88
94a -6.8212 108a 0.4371 6.5
94a -6.8212 109a 0.5103 10.11
94a -6.8212 110a 0.5971 2.92
94a -6.8212 111a 0.6780 26.58
94a -6.8212 112a 0.9361 2.44
94a -6.8212 113a 0.9830 1.97

112 singlet∆E (eV): 6.88Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 106a 0.0837 3.58
92a -7.1709 106a 0.0837 1.86
92a -7.1709 107a 0.2547 20.29
92a -7.1709 108a 0.4371 1.57
92a -7.1709 110a 0.5971 2.96
93a -6.8451 109a 0.5103 1.26
94a -6.8212 110a 0.5971 1.23
95a -6.7795 110a 0.5971 20.66
96a -6.3799 112a 0.9361 2.57
96a -6.3799 113a 0.9830 3.34

113 singlet∆E (eV): 6.89Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 99a -1.1064 1.98
90a -7.4559 104a -0.2734 1.04
90a -7.4559 105a 0.0073 7.55
90a -7.4559 108a 0.4371 2.8
90a -7.4559 110a 0.5971 1.53
91a -7.2903 103a -0.3146 1.03
91a -7.2903 105a 0.0073 1.17
91a -7.2903 107a 0.2547 12.57
91a -7.2903 108a 0.4371 4.24
91a -7.2903 109a 0.5103 2.35

114 singlet∆E (eV): 6.93Osc. strength : 2.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1709 108a 0.4371 2.7
93a -6.8451 110a 0.5971 1.3
93a -6.8451 111a 0.6780 1.24
94a -6.8212 107a 0.2547 6.79
94a -6.8212 108a 0.4371 6.97
94a -6.8212 109a 0.5103 1.78
94a -6.8212 110a 0.5971 47.02
94a -6.8212 111a 0.6780 10.15
94a -6.8212 114a 1.0617 1.17
94a -6.8212 118a 1.4805 1.68

115 singlet∆E (eV): 6.94Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 97a -1.3641 1.88
89a -7.7560 106a 0.0837 3.22
90a -7.4559 103a -0.3146 2.33
90a -7.4559 106a 0.0837 4.16
90a -7.4559 107a 0.2547 5.58
90a -7.4559 109a 0.5103 1.3
91a -7.2903 103a -0.3146 1.95
91a -7.2903 106a 0.0837 1.35
91a -7.2903 107a 0.2547 11.63
91a -7.2903 108a 0.4371 16.45

116 singlet∆E (eV): 6.95Osc. strength : 5.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 97a -1.3641 3.53
85a -8.9874 98a -1.1707 1.58
89a -7.7560 105a 0.0073 1.82
89a -7.7560 106a 0.0837 2.47
89a -7.7560 108a 0.4371 1.59
90a -7.4559 105a 0.0073 14.65
90a -7.4559 106a 0.0837 7.32
90a -7.4559 107a 0.2547 6.69
90a -7.4559 110a 0.5971 1.02
91a -7.2903 105a 0.0073 3.47

117 singlet∆E (eV): 6.99Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 97a -1.3641 47.84
85a -8.9874 98a -1.1707 5.03
86a -8.7627 97a -1.3641 2.11
86a -8.7627 98a -1.1707 5.41
86a -8.7627 99a -1.1064 10.68
89a -7.7560 105a 0.0073 1.14
91a -7.2903 109a 0.5103 2.96
92a -7.1709 108a 0.4371 3.45
92a -7.1709 109a 0.5103 1.35

118 singlet∆E (eV): 6.99Osc. strength : 3.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 105a 0.0073 3.27
90a -7.4559 106a 0.0837 1.12
91a -7.2903 107a 0.2547 2.28
91a -7.2903 108a 0.4371 2.14
92a -7.1709 109a 0.5103 2.22
93a -6.8451 108a 0.4371 5.58
93a -6.8451 109a 0.5103 8.4
93a -6.8451 110a 0.5971 52.51
93a -6.8451 111a 0.6780 2.56
94a -6.8212 110a 0.5971 1.42

119 singlet∆E (eV): 7.02Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4559 105a 0.0073 1.45
90a -7.4559 106a 0.0837 1.26
90a -7.4559 107a 0.2547 1.99
91a -7.2903 107a 0.2547 9.54
91a -7.2903 108a 0.4371 3.68
92a -7.1709 104a -0.2734 1.18
92a -7.1709 109a 0.5103 46.18
93a -6.8451 110a 0.5971 6.2
94a -6.8212 112a 0.9361 1.06
95a -6.7795 110a 0.5971 1.26

120 singlet∆E (eV): 7.02Osc. strength : 1.48E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 97a -1.3641 3.47
86a -8.7627 98a -1.1707 1.92
86a -8.7627 99a -1.1064 8.72
86a -8.7627 102a -0.5266 1.02
88a -8.5154 101a -0.6832 22.99
88a -8.5154 103a -0.3146 1.31
89a -7.7560 98a -1.1707 1.32
89a -7.7560 99a -1.1064 1.13
90a -7.4559 103a -0.3146 1.05
90a -7.4559 107a 0.2547 5.13

121 singlet∆E (eV): 7.04Osc. strength : 9.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 98a -1.1707 8.75
85a -8.9874 99a -1.1064 2.17
86a -8.7627 99a -1.1064 6.78
89a -7.7560 106a 0.0837 13.8
90a -7.4559 103a -0.3146 1.18
90a -7.4559 107a 0.2547 1.29
90a -7.4559 108a 0.4371 11.97
90a -7.4559 109a 0.5103 2.69
90a -7.4559 111a 0.6780 1.18
91a -7.2903 103a -0.3146 1.02

122 singlet∆E (eV): 7.04Osc. strength : 5.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 98a -1.1707 9.35
85a -8.9874 99a -1.1064 5.19
86a -8.7627 98a -1.1707 1.4
86a -8.7627 99a -1.1064 5.31
88a -8.5154 101a -0.6832 6.4
89a -7.7560 105a 0.0073 16.72
89a -7.7560 110a 0.5971 1.76
90a -7.4559 107a 0.2547 9.24
90a -7.4559 108a 0.4371 1.17
91a -7.2903 105a 0.0073 1.1

123 singlet∆E (eV): 7.04Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 97a -1.3641 5.98
85a -8.9874 98a -1.1707 26.31
85a -8.9874 99a -1.1064 2.4
86a -8.7627 98a -1.1707 2.69
86a -8.7627 99a -1.1064 10.12
88a -8.5154 101a -0.6832 7.77
89a -7.7560 106a 0.0837 2.03
90a -7.4559 108a 0.4371 1.15
91a -7.2903 108a 0.4371 2.72
91a -7.2903 109a 0.5103 1.92

124 singlet∆E (eV): 7.06Osc. strength : 8.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 99a -1.1064 2.4
88a -8.5154 101a -0.6832 12.98
89a -7.7560 105a 0.0073 1.31
89a -7.7560 106a 0.0837 1.48
90a -7.4559 107a 0.2547 4.04
90a -7.4559 108a 0.4371 1.28
90a -7.4559 109a 0.5103 1.71
91a -7.2903 108a 0.4371 2.04
91a -7.2903 109a 0.5103 6.17
92a -7.1709 108a 0.4371 1.45

125 singlet∆E (eV): 7.07Osc. strength : 7.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 97a -1.3641 1.02
85a -8.9874 98a -1.1707 22.03
86a -8.7627 99a -1.1064 1.21
86a -8.7627 100a -0.8154 2.47
86a -8.7627 101a -0.6832 1.53
88a -8.5154 101a -0.6832 5.23
89a -7.7560 105a 0.0073 7.25
89a -7.7560 107a 0.2547 2.03
92a -7.1709 107a 0.2547 1.48
92a -7.1709 110a 0.5971 24.07

126 singlet∆E (eV): 7.08Osc. strength : 2.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 97a -1.3641 1.26
86a -8.7627 98a -1.1707 3.27
86a -8.7627 99a -1.1064 7.99
88a -8.5154 101a -0.6832 26.26
90a -7.4559 107a 0.2547 1.18
91a -7.2903 109a 0.5103 5.35
91a -7.2903 111a 0.6780 1.59
92a -7.1709 108a 0.4371 1.58
92a -7.1709 109a 0.5103 2.48
92a -7.1709 110a 0.5971 8.75

127 singlet∆E (eV): 7.10Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 99a -1.1064 3.89
86a -8.7627 98a -1.1707 1.54
88a -8.5154 101a -0.6832 1.17
90a -7.4559 105a 0.0073 1.17
90a -7.4559 107a 0.2547 14.59
90a -7.4559 111a 0.6780 5.9
91a -7.2903 106a 0.0837 1.68
91a -7.2903 109a 0.5103 2.46
91a -7.2903 111a 0.6780 4.5
92a -7.1709 104a -0.2734 1.11

128 singlet∆E (eV): 7.11Osc. strength : 6.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 97a -1.3641 1.09
85a -8.9874 98a -1.1707 1.45
85a -8.9874 99a -1.1064 1.8
86a -8.7627 99a -1.1064 1.05
86a -8.7627 100a -0.8154 1.08
87a -8.5818 101a -0.6832 3.23
90a -7.4559 105a 0.0073 1.44
91a -7.2903 106a 0.0837 1.74
91a -7.2903 108a 0.4371 1.68
91a -7.2903 109a 0.5103 3.18

129 singlet∆E (eV): 7.12Osc. strength : 1.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 99a -1.1064 7.9
86a -8.7627 97a -1.3641 1.56
87a -8.5818 101a -0.6832 46.75
87a -8.5818 103a -0.3146 5.91
88a -8.5154 101a -0.6832 1.24
90a -7.4559 104a -0.2734 3.82
91a -7.2903 104a -0.2734 3.9
91a -7.2903 106a 0.0837 2.42
91a -7.2903 109a 0.5103 2.51
92a -7.1709 103a -0.3146 3.3

130 singlet∆E (eV): 7.13Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 98a -1.1707 1.18
85a -8.9874 99a -1.1064 23.26
85a -8.9874 101a -0.6832 1.65
85a -8.9874 102a -0.5266 3.65
86a -8.7627 97a -1.3641 1
86a -8.7627 100a -0.8154 3.06
86a -8.7627 101a -0.6832 17.29
87a -8.5818 101a -0.6832 4.47
89a -7.7560 105a 0.0073 3.91
89a -7.7560 106a 0.0837 2.46

131 singlet∆E (eV): 7.15Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 99a -1.1064 1.66
85a -8.9874 102a -0.5266 1.1
86a -8.7627 101a -0.6832 3.58
89a -7.7560 105a 0.0073 11.39
89a -7.7560 106a 0.0837 1.09
89a -7.7560 107a 0.2547 3.17
90a -7.4559 105a 0.0073 1.82
90a -7.4559 106a 0.0837 9.57
90a -7.4559 107a 0.2547 1.06
90a -7.4559 108a 0.4371 2.8

132 singlet∆E (eV): 7.17Osc. strength : 5.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 101a -0.6832 8.79
88a -8.5154 101a -0.6832 1.09
89a -7.7560 106a 0.0837 1.84
90a -7.4559 106a 0.0837 1.2
90a -7.4559 109a 0.5103 2.04
90a -7.4559 110a 0.5971 3.95
91a -7.2903 106a 0.0837 1.55
91a -7.2903 109a 0.5103 5.92
91a -7.2903 110a 0.5971 8.15
91a -7.2903 111a 0.6780 1.64

133 singlet∆E (eV): 7.18Osc. strength : 6.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 102a -0.5266 3.18
86a -8.7627 100a -0.8154 5.52
86a -8.7627 101a -0.6832 18.23
87a -8.5818 101a -0.6832 5.42
87a -8.5818 104a -0.2734 1.6
88a -8.5154 102a -0.5266 1.36
89a -7.7560 105a 0.0073 2.25
89a -7.7560 106a 0.0837 2.55
89a -7.7560 107a 0.2547 1.68
90a -7.4559 106a 0.0837 1.31

134 singlet∆E (eV): 7.19Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 99a -1.1064 1.4
86a -8.7627 100a -0.8154 22.79
88a -8.5154 102a -0.5266 1.55
89a -7.7560 105a 0.0073 4.69
89a -7.7560 106a 0.0837 2.15
89a -7.7560 107a 0.2547 1.22
90a -7.4559 107a 0.2547 2.13
91a -7.2903 108a 0.4371 4.73
91a -7.2903 109a 0.5103 8.14
92a -7.1709 104a -0.2734 1.11

135 singlet∆E (eV): 7.20Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 98a -1.1707 2.05
85a -8.9874 99a -1.1064 15.27
86a -8.7627 97a -1.3641 1.59
86a -8.7627 100a -0.8154 25.31
86a -8.7627 101a -0.6832 1.7
86a -8.7627 102a -0.5266 2.13
87a -8.5818 102a -0.5266 1.84
87a -8.5818 103a -0.3146 5.27
88a -8.5154 102a -0.5266 1.2
90a -7.4559 104a -0.2734 3.04

136 singlet∆E (eV): 7.21Osc. strength : 9.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 99a -1.1064 5.41
86a -8.7627 100a -0.8154 2.88
86a -8.7627 101a -0.6832 7.88
88a -8.5154 102a -0.5266 1.58
89a -7.7560 105a 0.0073 3.84
90a -7.4559 107a 0.2547 1.4
92a -7.1709 111a 0.6780 8.49
93a -6.8451 112a 0.9361 3.54
93a -6.8451 114a 1.0617 1.61
94a -6.8212 111a 0.6780 1.61

137 singlet∆E (eV): 7.22Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 98a -1.1707 3.31
85a -8.9874 99a -1.1064 3.67
85a -8.9874 101a -0.6832 1.87
86a -8.7627 100a -0.8154 11.6
86a -8.7627 101a -0.6832 5.9
87a -8.5818 101a -0.6832 7.74
87a -8.5818 102a -0.5266 1.99
87a -8.5818 103a -0.3146 5.52
88a -8.5154 102a -0.5266 1.4
88a -8.5154 103a -0.3146 1.28

138 singlet∆E (eV): 7.23Osc. strength : 8.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 99a -1.1064 1.93
85a -8.9874 101a -0.6832 1.38
89a -7.7560 106a 0.0837 4.74
90a -7.4559 107a 0.2547 2.39
91a -7.2903 107a 0.2547 1.6
91a -7.2903 110a 0.5971 2.59
92a -7.1709 111a 0.6780 3.44
94a -6.8212 109a 0.5103 1.18
94a -6.8212 111a 0.6780 2.38
94a -6.8212 112a 0.9361 16.87

139 singlet∆E (eV): 7.24Osc. strength : 5.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 101a -0.6832 1.9
86a -8.7627 101a -0.6832 1.44
86a -8.7627 102a -0.5266 2.13
87a -8.5818 102a -0.5266 2.78
87a -8.5818 103a -0.3146 6.31
88a -8.5154 102a -0.5266 5.2
88a -8.5154 103a -0.3146 4.09
89a -7.7560 105a 0.0073 1.96
89a -7.7560 106a 0.0837 5.58
90a -7.4559 107a 0.2547 2.65

140 singlet∆E (eV): 7.25Osc. strength : 8.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 98a -1.1707 1.06
85a -8.9874 101a -0.6832 1.25
86a -8.7627 100a -0.8154 4.31
86a -8.7627 102a -0.5266 1.32
87a -8.5818 101a -0.6832 1.41
89a -7.7560 106a 0.0837 1.09
90a -7.4559 109a 0.5103 2
91a -7.2903 110a 0.5971 3.87
93a -6.8451 112a 0.9361 3.4
94a -6.8212 109a 0.5103 1.07

141 singlet∆E (eV): 7.26Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 101a -0.6832 12.1
86a -8.7627 102a -0.5266 17.77
87a -8.5818 101a -0.6832 2.32
87a -8.5818 102a -0.5266 3.11
88a -8.5154 101a -0.6832 1.17
89a -7.7560 106a 0.0837 3.99
90a -7.4559 107a 0.2547 2.99
90a -7.4559 109a 0.5103 2.14
91a -7.2903 110a 0.5971 6.82
93a -6.8451 111a 0.6780 1.87

142 singlet∆E (eV): 7.26Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 101a -0.6832 5.42
86a -8.7627 102a -0.5266 8.9
90a -7.4559 107a 0.2547 1.27
90a -7.4559 109a 0.5103 1.35
91a -7.2903 109a 0.5103 1.87
91a -7.2903 110a 0.5971 2.68
92a -7.1709 111a 0.6780 2.13
93a -6.8451 111a 0.6780 4.11
93a -6.8451 112a 0.9361 24.19
93a -6.8451 113a 0.9830 9.23

143 singlet∆E (eV): 7.27Osc. strength : 3.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 101a -0.6832 6.18
86a -8.7627 102a -0.5266 5.76
89a -7.7560 106a 0.0837 5.6
90a -7.4559 108a 0.4371 8.55
90a -7.4559 109a 0.5103 23.52
91a -7.2903 107a 0.2547 1
91a -7.2903 109a 0.5103 1.64
91a -7.2903 110a 0.5971 1.9
91a -7.2903 111a 0.6780 2.42
91a -7.2903 112a 0.9361 1.04

144 singlet∆E (eV): 7.28Osc. strength : 8.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 104a -0.2734 2.03
88a -8.5154 102a -0.5266 1.43
89a -7.7560 105a 0.0073 1.78
89a -7.7560 107a 0.2547 1.05
90a -7.4559 107a 0.2547 1.34
90a -7.4559 108a 0.4371 1.43
91a -7.2903 108a 0.4371 1.77
91a -7.2903 110a 0.5971 1.61
92a -7.1709 111a 0.6780 1.5
92a -7.1709 113a 0.9830 1.11

145 singlet∆E (eV): 7.29Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 99a -1.1064 1.54
88a -8.5154 102a -0.5266 5.27
89a -7.7560 106a 0.0837 8.43
89a -7.7560 107a 0.2547 3.07
90a -7.4559 107a 0.2547 1.54
90a -7.4559 108a 0.4371 2.43
90a -7.4559 109a 0.5103 7.47
90a -7.4559 110a 0.5971 1.06
91a -7.2903 115a 1.0867 1.31
93a -6.8451 112a 0.9361 2.92

146 singlet∆E (eV): 7.29Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 100a -0.8154 4.35
85a -8.9874 101a -0.6832 1.75
86a -8.7627 102a -0.5266 2.6
87a -8.5818 102a -0.5266 1.01
87a -8.5818 104a -0.2734 3.38
88a -8.5154 102a -0.5266 6.29
89a -7.7560 105a 0.0073 4.91
90a -7.4559 107a 0.2547 3.29
90a -7.4559 108a 0.4371 1.08
91a -7.2903 108a 0.4371 2.67

147 singlet∆E (eV): 7.30Osc. strength : 4.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 104a -0.2734 5.2
88a -8.5154 104a -0.2734 1.02
89a -7.7560 106a 0.0837 1.19
89a -7.7560 107a 0.2547 12.01
89a -7.7560 109a 0.5103 1.01
90a -7.4559 108a 0.4371 18.89
90a -7.4559 111a 0.6780 1.04
91a -7.2903 110a 0.5971 3.29
91a -7.2903 111a 0.6780 2.05
92a -7.1709 104a -0.2734 1.8

148 singlet∆E (eV): 7.30Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 101a -0.6832 1.06
87a -8.5818 103a -0.3146 1.21
89a -7.7560 107a 0.2547 11.74
89a -7.7560 109a 0.5103 1.21
90a -7.4559 108a 0.4371 5.9
92a -7.1709 111a 0.6780 2.48
92a -7.1709 113a 0.9830 4.01
93a -6.8451 113a 0.9830 5.17
94a -6.8212 112a 0.9361 1.03
94a -6.8212 113a 0.9830 12.85

149 singlet∆E (eV): 7.33Osc. strength : 4.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 99a -1.1064 1.31
86a -8.7627 101a -0.6832 2.87
88a -8.5154 102a -0.5266 48.34
89a -7.7560 105a 0.0073 1.22
89a -7.7560 107a 0.2547 1.08
90a -7.4559 107a 0.2547 1.71
90a -7.4559 108a 0.4371 1.25
90a -7.4559 111a 0.6780 1.51
91a -7.2903 104a -0.2734 1
91a -7.2903 111a 0.6780 10.25

150 singlet∆E (eV): 7.34Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 98a -1.1707 1.11
85a -8.9874 100a -0.8154 3.01
86a -8.7627 100a -0.8154 4.33
86a -8.7627 101a -0.6832 2.27
87a -8.5818 102a -0.5266 2.51
87a -8.5818 103a -0.3146 2
88a -8.5154 102a -0.5266 8.34
89a -7.7560 105a 0.0073 4.71
89a -7.7560 107a 0.2547 19.49
89a -7.7560 109a 0.5103 2.96

151 singlet∆E (eV): 7.35Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 100a -0.8154 4.66
88a -8.5154 102a -0.5266 6.29
88a -8.5154 103a -0.3146 4.45
89a -7.7560 105a 0.0073 1.16
89a -7.7560 106a 0.0837 1.17
89a -7.7560 107a 0.2547 2.12
92a -7.1709 114a 1.0617 1.27
93a -6.8451 108a 0.4371 1.16
93a -6.8451 112a 0.9361 2.4
93a -6.8451 113a 0.9830 22.93

152 singlet∆E (eV): 7.35Osc. strength : 7.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 100a -0.8154 37.86
88a -8.5154 102a -0.5266 1.39
88a -8.5154 103a -0.3146 9.59
90a -7.4559 110a 0.5971 2.43
91a -7.2903 111a 0.6780 3.36
93a -6.8451 112a 0.9361 2.22
93a -6.8451 113a 0.9830 4.5
93a -6.8451 114a 1.0617 1.54
93a -6.8451 115a 1.0867 2.98
94a -6.8212 115a 1.0867 1.04

153 singlet∆E (eV): 7.36Osc. strength : 7.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 100a -0.8154 12.96
89a -7.7560 105a 0.0073 2.14
89a -7.7560 106a 0.0837 2.84
89a -7.7560 107a 0.2547 1.04
90a -7.4559 108a 0.4371 1.33
90a -7.4559 109a 0.5103 2.94
93a -6.8451 110a 0.5971 1.38
93a -6.8451 112a 0.9361 1.78
93a -6.8451 114a 1.0617 23.95
93a -6.8451 115a 1.0867 2.29

154 singlet∆E (eV): 7.37Osc. strength : 8.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 102a -0.5266 1.71
89a -7.7560 105a 0.0073 3.28
89a -7.7560 106a 0.0837 1.15
89a -7.7560 107a 0.2547 1.23
90a -7.4559 108a 0.4371 2.84
90a -7.4559 109a 0.5103 3.79
90a -7.4559 110a 0.5971 1.77
91a -7.2903 108a 0.4371 1.05
92a -7.1709 113a 0.9830 1.12
93a -6.8451 110a 0.5971 1.78

155 singlet∆E (eV): 7.37Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.7627 102a -0.5266 1.07
87a -8.5818 102a -0.5266 26.08
92a -7.1709 111a 0.6780 1.86
93a -6.8451 113a 0.9830 1.31
96a -6.3799 119a 1.6311 14.98
96a -6.3799 120a 1.7176 25.36
96a -6.3799 121a 1.7951 10.65

156 singlet∆E (eV): 7.38Osc. strength : 1.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 102a -0.5266 1.28
89a -7.7560 105a 0.0073 5.34
89a -7.7560 106a 0.0837 4.79
89a -7.7560 107a 0.2547 1.43
89a -7.7560 111a 0.6780 1.06
90a -7.4559 108a 0.4371 5.15
90a -7.4559 109a 0.5103 15.3
90a -7.4559 110a 0.5971 1.82
91a -7.2903 108a 0.4371 1.86
91a -7.2903 111a 0.6780 12.26

157 singlet∆E (eV): 7.38Osc. strength : 1.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 101a -0.6832 1.25
86a -8.7627 102a -0.5266 2.53
87a -8.5818 101a -0.6832 1.44
87a -8.5818 102a -0.5266 36.5
87a -8.5818 104a -0.2734 3.12
88a -8.5154 103a -0.3146 3.15
90a -7.4559 104a -0.2734 1.73
90a -7.4559 108a 0.4371 1.56
91a -7.2903 104a -0.2734 2.51
92a -7.1709 103a -0.3146 2.02

158 singlet∆E (eV): 7.40Osc. strength : 2.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5154 104a -0.2734 1.21
93a -6.8451 114a 1.0617 10.04
93a -6.8451 116a 1.1021 1.67
94a -6.8212 112a 0.9361 1.09
94a -6.8212 114a 1.0617 55.97
94a -6.8212 116a 1.1021 9.97
94a -6.8212 118a 1.4805 1.78
95a -6.7795 114a 1.0617 5.25
95a -6.7795 116a 1.1021 1.44

159 singlet∆E (eV): 7.41Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 100a -0.8154 10.2
87a -8.5818 102a -0.5266 5.08
87a -8.5818 103a -0.3146 12.54
87a -8.5818 104a -0.2734 5.8
88a -8.5154 103a -0.3146 13.22
88a -8.5154 104a -0.2734 16.6
90a -7.4559 108a 0.4371 1.48
91a -7.2903 103a -0.3146 1.24
91a -7.2903 108a 0.4371 1.01
91a -7.2903 110a 0.5971 1.71

160 singlet∆E (eV): 7.43Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 100a -0.8154 1.32
88a -8.5154 103a -0.3146 4.65
88a -8.5154 104a -0.2734 1.52
89a -7.7560 108a 0.4371 1.4
89a -7.7560 109a 0.5103 3.46
90a -7.4559 110a 0.5971 6.32
92a -7.1709 112a 0.9361 2.53
92a -7.1709 113a 0.9830 22.55
92a -7.1709 114a 1.0617 8.29
92a -7.1709 116a 1.1021 5.8

161 singlet∆E (eV): 7.44Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 100a -0.8154 1.55
89a -7.7560 107a 0.2547 1.54
89a -7.7560 108a 0.4371 5.34
89a -7.7560 109a 0.5103 1.86
89a -7.7560 111a 0.6780 1.45
90a -7.4559 105a 0.0073 1.14
90a -7.4559 110a 0.5971 31.99
90a -7.4559 111a 0.6780 5.13
91a -7.2903 110a 0.5971 1.21
91a -7.2903 111a 0.6780 18.44

162 singlet∆E (eV): 7.45Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.6813 104a -0.2734 1.7
85a -8.9874 100a -0.8154 4.03
87a -8.5818 102a -0.5266 4.85
87a -8.5818 104a -0.2734 6.52
88a -8.5154 103a -0.3146 14.92
88a -8.5154 104a -0.2734 31.29
89a -7.7560 108a 0.4371 5
89a -7.7560 109a 0.5103 2.22
91a -7.2903 112a 0.9361 1.38
92a -7.1709 112a 0.9361 1.64

163 singlet∆E (eV): 7.46Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 100a -0.8154 2.02
86a -8.7627 101a -0.6832 1.12
88a -8.5154 103a -0.3146 1.59
88a -8.5154 104a -0.2734 3.54
89a -7.7560 107a 0.2547 3.34
89a -7.7560 108a 0.4371 21.85
89a -7.7560 109a 0.5103 18.96
90a -7.4559 112a 0.9361 2.18
91a -7.2903 112a 0.9361 2.24
92a -7.1709 113a 0.9830 9.35

164 singlet∆E (eV): 7.47Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 108a 0.4371 2.42
89a -7.7560 109a 0.5103 2.19
90a -7.4559 111a 0.6780 12.09
91a -7.2903 111a 0.6780 4.95
91a -7.2903 113a 0.9830 1.16
92a -7.1709 113a 0.9830 1.37
92a -7.1709 114a 1.0617 1.09
93a -6.8451 114a 1.0617 1.05
93a -6.8451 116a 1.1021 1.15
94a -6.8212 112a 0.9361 1.2

165 singlet∆E (eV): 7.48Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 108a 0.4371 1.31
89a -7.7560 109a 0.5103 1.07
90a -7.4559 110a 0.5971 2.05
90a -7.4559 111a 0.6780 5.64
91a -7.2903 113a 0.9830 2.03
92a -7.1709 113a 0.9830 1.55
94a -6.8212 110a 0.5971 1.02
94a -6.8212 111a 0.6780 1
94a -6.8212 114a 1.0617 1.78
94a -6.8212 115a 1.0867 13.97

166 singlet∆E (eV): 7.49Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5154 103a -0.3146 1.3
90a -7.4559 111a 0.6780 6.59
92a -7.1709 114a 1.0617 1.25
93a -6.8451 112a 0.9361 1.36
93a -6.8451 114a 1.0617 3.45
93a -6.8451 115a 1.0867 23.2
93a -6.8451 117a 1.4104 8.17
93a -6.8451 118a 1.4805 10.94
95a -6.7795 116a 1.1021 2.79
95a -6.7795 117a 1.4104 2.39

167 singlet∆E (eV): 7.50Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 108a 0.4371 1.69
90a -7.4559 110a 0.5971 5.48
90a -7.4559 111a 0.6780 28.28
91a -7.2903 110a 0.5971 2.31
92a -7.1709 113a 0.9830 2.7
93a -6.8451 114a 1.0617 2.79
93a -6.8451 115a 1.0867 8.04
93a -6.8451 117a 1.4104 3.56
93a -6.8451 118a 1.4805 5.16
95a -6.7795 115a 1.0867 3.33

168 singlet∆E (eV): 7.51Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.7560 108a 0.4371 4.52
89a -7.7560 111a 0.6780 1.1
91a -7.2903 113a 0.9830 3.95
91a -7.2903 116a 1.1021 1.86
92a -7.1709 111a 0.6780 1.04
92a -7.1709 112a 0.9361 1.69
92a -7.1709 113a 0.9830 13.54
92a -7.1709 114a 1.0617 34.1
92a -7.1709 115a 1.0867 4.62
94a -6.8212 118a 1.4805 2.51

169 singlet∆E (eV): 7.53Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 103a -0.3146 2.39
87a -8.5818 104a -0.2734 3.95
88a -8.5154 103a -0.3146 2.27
88a -8.5154 104a -0.2734 8.69
89a -7.7560 108a 0.4371 1.2
89a -7.7560 109a 0.5103 1.75
91a -7.2903 113a 0.9830 2.41
92a -7.1709 112a 0.9361 3.9
92a -7.1709 113a 0.9830 2.96
92a -7.1709 114a 1.0617 2.45

170 singlet∆E (eV): 7.54Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 103a -0.3146 6.28
87a -8.5818 104a -0.2734 17.01
88a -8.5154 103a -0.3146 12.31
88a -8.5154 104a -0.2734 17.48
89a -7.7560 108a 0.4371 1.5
89a -7.7560 109a 0.5103 1.09
89a -7.7560 111a 0.6780 2.36
90a -7.4559 112a 0.9361 1.02
91a -7.2903 113a 0.9830 5.2
91a -7.2903 114a 1.0617 2.67

171 singlet∆E (eV): 7.54Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 103a -0.3146 9.38
87a -8.5818 104a -0.2734 3.07
88a -8.5154 103a -0.3146 3.46
89a -7.7560 108a 0.4371 1.47
89a -7.7560 111a 0.6780 3.03
90a -7.4559 112a 0.9361 1.21
91a -7.2903 112a 0.9361 2
91a -7.2903 113a 0.9830 1.63
92a -7.1709 111a 0.6780 1.06
92a -7.1709 112a 0.9361 35.44

172 singlet∆E (eV): 7.55Osc. strength : 4.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 103a -0.3146 3.3
87a -8.5818 104a -0.2734 8.5
88a -8.5154 103a -0.3146 1.47
88a -8.5154 104a -0.2734 4.18
89a -7.7560 108a 0.4371 6.75
89a -7.7560 110a 0.5971 4.41
89a -7.7560 111a 0.6780 11.64
90a -7.4559 109a 0.5103 1.33
90a -7.4559 112a 0.9361 4.53
90a -7.4559 113a 0.9830 2.8

173 singlet∆E (eV): 7.57Osc. strength : 5.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.6813 97a -1.3641 2.5
84a -9.6813 103a -0.3146 1.78
87a -8.5818 103a -0.3146 7.93
87a -8.5818 104a -0.2734 1.5
88a -8.5154 103a -0.3146 3.58
90a -7.4559 110a 0.5971 2.44
91a -7.2903 112a 0.9361 2.02
92a -7.1709 112a 0.9361 17.91
92a -7.1709 114a 1.0617 5.03
92a -7.1709 115a 1.0867 1.62

174 singlet∆E (eV): 7.58Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5818 103a -0.3146 9.01
87a -8.5818 104a -0.2734 3.59
88a -8.5154 103a -0.3146 1.19
90a -7.4559 110a 0.5971 1.07
90a -7.4559 111a 0.6780 7.97
91a -7.2903 104a -0.2734 1.14
91a -7.2903 113a 0.9830 2.99
91a -7.2903 114a 1.0617 1.15
91a -7.2903 115a 1.0867 1.68
92a -7.1709 103a -0.3146 1.36

175 singlet∆E (eV): 7.60Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.6813 97a -1.3641 59.82
84a -9.6813 101a -0.6832 1.15
84a -9.6813 103a -0.3146 15.86
84a -9.6813 104a -0.2734 3.27
86a -8.7627 103a -0.3146 1.3
88a -8.5154 103a -0.3146 3.08
89a -7.7560 109a 0.5103 1.78
90a -7.4559 110a 0.5971 1.31

176 singlet∆E (eV): 7.60Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.6813 97a -1.3641 4.29
85a -8.9874 101a -0.6832 1.98
86a -8.7627 102a -0.5266 1.63
86a -8.7627 103a -0.3146 1.69
87a -8.5818 104a -0.2734 3.1
89a -7.7560 107a 0.2547 5.2
89a -7.7560 108a 0.4371 4.08
89a -7.7560 109a 0.5103 12.09
89a -7.7560 111a 0.6780 3.38
90a -7.4559 109a 0.5103 1.97

177 singlet∆E (eV): 7.61Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 101a -0.6832 1.36
89a -7.7560 107a 0.2547 1.49
89a -7.7560 108a 0.4371 3.02
89a -7.7560 109a 0.5103 7.6
89a -7.7560 111a 0.6780 1.96
91a -7.2903 113a 0.9830 2.42
91a -7.2903 114a 1.0617 6.86
93a -6.8451 116a 1.1021 1.66
93a -6.8451 118a 1.4805 2.45
94a -6.8212 112a 0.9361 1.16

178 singlet∆E (eV): 7.62Osc. strength : 7.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 101a -0.6832 1.99
86a -8.7627 102a -0.5266 1.62
89a -7.7560 108a 0.4371 3.01
89a -7.7560 109a 0.5103 5.56
89a -7.7560 111a 0.6780 1.01
91a -7.2903 114a 1.0617 4.68
93a -6.8451 116a 1.1021 1.52
94a -6.8212 112a 0.9361 1.2
94a -6.8212 113a 0.9830 1.07
94a -6.8212 116a 1.1021 16.43

179 singlet∆E (eV): 7.62Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 101a -0.6832 3.51
86a -8.7627 102a -0.5266 2.1
86a -8.7627 103a -0.3146 4.14
87a -8.5818 104a -0.2734 1.47
89a -7.7560 111a 0.6780 3
90a -7.4559 112a 0.9361 2.83
90a -7.4559 113a 0.9830 1.42
91a -7.2903 113a 0.9830 14.56
91a -7.2903 114a 1.0617 3.92
91a -7.2903 115a 1.0867 3.28

180 singlet∆E (eV): 7.63Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.9874 101a -0.6832 18.27
85a -8.9874 102a -0.5266 4.12
86a -8.7627 101a -0.6832 6.56
86a -8.7627 102a -0.5266 15
86a -8.7627 103a -0.3146 10.52
86a -8.7627 104a -0.2734 2.08
89a -7.7560 108a 0.4371 7.56
89a -7.7560 109a 0.5103 6.13
90a -7.4559 110a 0.5971 2.09
90a -7.4559 114a 1.0617 1.34

181 singlet∆E (eV): 7.64Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1709 115a 1.0867 1.18
93a -6.8451 114a 1.0617 1.44
93a -6.8451 115a 1.0867 19.11
93a -6.8451 116a 1.1021 15.08
93a -6.8451 117a 1.4104 12.14
93a -6.8451 118a 1.4805 14.4
93a -6.8451 120a 1.7176 2.1
95a -6.7795 115a 1.0867 3.74
95a -6.7795 116a 1.1021 2.41
95a -6.7795 117a 1.4104 1.8

182 singlet∆E (eV): 7.66Osc. strength : 3.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.8189 97a -1.3641 1.67
86a -8.7627 104a -0.2734 2.3
87a -8.5818 103a -0.3146 1
87a -8.5818 104a -0.2734 1.77
90a -7.4559 113a 0.9830 2.18
90a -7.4559 114a 1.0617 1.76
90a -7.4559 115a 1.0867 1.34
91a -7.2903 112a 0.9361 2.39
91a -7.2903 113a 0.9830 6.47
91a -7.2903 114a 1.0617 6.52

183 singlet∆E (eV): 7.68Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2903 112a 0.9361 1.14
91a -7.2903 114a 1.0617 1.16
94a -6.8212 117a 1.4104 1.55
95a -6.7795 118a 1.4805 1.87
95a -6.7795 120a 1.7176 1.27
95a -6.7795 121a 1.7951 1.05
96a -6.3799 121a 1.7951 2.62
96a -6.3799 122a 1.8360 5.97
96a -6.3799 123a 1.9234 61.86

184 singlet∆E (eV): 7.69Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.8189 97a -1.3641 3.95
83a -9.8189 98a -1.1707 1.22
84a -9.6813 98a -1.1707 10.81
84a -9.6813 99a -1.1064 4.39
84a -9.6813 103a -0.3146 3.03
85a -8.9874 101a -0.6832 7.75
86a -8.7627 101a -0.6832 1.29
86a -8.7627 102a -0.5266 4.17
86a -8.7627 103a -0.3146 15.94
87a -8.5818 104a -0.2734 1.75

185 singlet∆E (eV): 7.70Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.6813 98a -1.1707 3.65
89a -7.7560 110a 0.5971 1.14
92a -7.1709 112a 0.9361 1.28
92a -7.1709 115a 1.0867 2.35
93a -6.8451 115a 1.0867 1.96
94a -6.8212 113a 0.9830 2.75
94a -6.8212 115a 1.0867 1.37
94a -6.8212 117a 1.4104 29.3
94a -6.8212 118a 1.4805 2.32
94a -6.8212 120a 1.7176 8.67

186 singlet∆E (eV): 7.70Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.8189 97a -1.3641 4.24
84a -9.6813 97a -1.3641 2.78
84a -9.6813 98a -1.1707 48.14
84a -9.6813 99a -1.1064 12.45
84a -9.6813 103a -0.3146 3.32
85a -8.9874 101a -0.6832 2.47
86a -8.7627 102a -0.5266 1.19
86a -8.7627 103a -0.3146 4.36
91a -7.2903 114a 1.0617 1.84
92a -7.1709 115a 1.0867 1.51

187 singlet∆E (eV): 7.71Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.6813 98a -1.1707 1.11
86a -8.7627 104a -0.2734 1.19
89a -7.7560 110a 0.5971 5.31
90a -7.4559 112a 0.9361 1.43
90a -7.4559 113a 0.9830 2.36
91a -7.2903 115a 1.0867 3.12
92a -7.1709 112a 0.9361 2.75
92a -7.1709 115a 1.0867 4.75
92a -7.1709 116a 1.1021 1.53
92a -7.1709 117a 1.4104 1.62

188 singlet∆E (eV): 7.72Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.8189 97a -1.3641 20.08
83a -9.8189 103a -0.3146 1.76
84a -9.6813 100a -0.8154 1.76
84a -9.6813 103a -0.3146 6.3
84a -9.6813 104a -0.2734 1.33
86a -8.7627 103a -0.3146 2.05
86a -8.7627 104a -0.2734 5.08
89a -7.7560 110a 0.5971 4
89a -7.7560 111a 0.6780 1.06
90a -7.4559 112a 0.9361 2.01

189 singlet∆E (eV): 7.72Osc. strength : 7.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.8189 97a -1.3641 44.31
83a -9.8189 103a -0.3146 3.85
84a -9.6813 98a -1.1707 5.52
84a -9.6813 99a -1.1064 2.19
85a -8.9874 101a -0.6832 1.17
86a -8.7627 103a -0.3146 2.27
86a -8.7627 104a -0.2734 1.12
89a -7.7560 110a 0.5971 4.92
90a -7.4559 112a 0.9361 1.36
90a -7.4559 113a 0.9830 1.44

190 singlet∆E (eV): 7.73Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.8189 97a -1.3641 3.44
84a -9.6813 98a -1.1707 1.6
84a -9.6813 99a -1.1064 1.27
84a -9.6813 103a -0.3146 2.81
86a -8.7627 104a -0.2734 2.84
88a -8.5154 106a 0.0837 1.09
89a -7.7560 110a 0.5971 2.32
89a -7.7560 111a 0.6780 2.25
90a -7.4559 112a 0.9361 2.54
91a -7.2903 112a 0.9361 10.01

191 singlet∆E (eV): 7.74Osc. strength : 9.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.8189 97a -1.3641 3.85
83a -9.8189 98a -1.1707 2.11
83a -9.8189 104a -0.2734 1.1
84a -9.6813 97a -1.3641 2.54
84a -9.6813 99a -1.1064 1.46
84a -9.6813 100a -0.8154 7.07
84a -9.6813 103a -0.3146 18.95
84a -9.6813 104a -0.2734 7.88
85a -8.9874 101a -0.6832 2.12
86a -8.7627 103a -0.3146 12.15

192 singlet∆E (eV): 7.74Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.8189 97a -1.3641 1.57
83a -9.8189 98a -1.1707 1.47
84a -9.6813 97a -1.3641 1.2
84a -9.6813 99a -1.1064 1.04
84a -9.6813 100a -0.8154 2.12
84a -9.6813 103a -0.3146 6.59
84a -9.6813 104a -0.2734 1.97
86a -8.7627 103a -0.3146 1.53
89a -7.7560 109a 0.5103 1.05
89a -7.7560 110a 0.5971 3.05

193 singlet∆E (eV): 7.75Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.8189 98a -1.1707 1.34
84a -9.6813 103a -0.3146 1.32
86a -8.7627 103a -0.3146 5.57
86a -8.7627 104a -0.2734 20.02
89a -7.7560 109a 0.5103 1.06
89a -7.7560 110a 0.5971 11.77
89a -7.7560 116a 1.1021 2.03
90a -7.4559 115a 1.0867 5.08
91a -7.2903 113a 0.9830 1.26
91a -7.2903 115a 1.0867 9.08

194 singlet∆E (eV): 7.76Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.8189 97a -1.3641 2.07
83a -9.8189 98a -1.1707 2.15
84a -9.6813 104a -0.2734 4.57
85a -8.9874 102a -0.5266 1.51
86a -8.7627 103a -0.3146 23.2
86a -8.7627 104a -0.2734 2.9
87a -8.5818 104a -0.2734 4
89a -7.7560 110a 0.5971 8.3
91a -7.2903 103a -0.3146 1.58
91a -7.2903 113a 0.9830 3.68

195 singlet∆E (eV): 7.77Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.6813 97a -1.3641 1.16
84a -9.6813 104a -0.2734 2.08
85a -8.9874 102a -0.5266 1.31
86a -8.7627 104a -0.2734 1.83
87a -8.5818 106a 0.0837 2.76
88a -8.5154 106a 0.0837 8.72
88a -8.5154 107a 0.2547 2.99
92a -7.1709 115a 1.0867 3.86
93a -6.8451 118a 1.4805 1.11
94a -6.8212 117a 1.4104 1.57

196 singlet∆E (eV): 7.78Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.6813 104a -0.2734 6.08
85a -8.9874 101a -0.6832 2.9
85a -8.9874 102a -0.5266 45.17
86a -8.7627 101a -0.6832 3.95
86a -8.7627 102a -0.5266 5.94
86a -8.7627 105a 0.0073 1.45
86a -8.7627 107a 0.2547 1.61
87a -8.5818 106a 0.0837 1.61
88a -8.5154 106a 0.0837 7.47
88a -8.5154 107a 0.2547 1.18

197 singlet∆E (eV): 7.78Osc. strength : 7.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.8189 98a -1.1707 21.8
83a -9.8189 99a -1.1064 5.92
84a -9.6813 100a -0.8154 1.15
84a -9.6813 104a -0.2734 10.02
85a -8.9874 102a -0.5266 9.53
86a -8.7627 101a -0.6832 1.65
86a -8.7627 104a -0.2734 12.74
88a -8.5154 106a 0.0837 7.72
88a -8.5154 107a 0.2547 1.07
89a -7.7560 110a 0.5971 1.24

198 singlet∆E (eV): 7.79Osc. strength : 6.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.8189 98a -1.1707 20.66
83a -9.8189 99a -1.1064 8.17
83a -9.8189 103a -0.3146 1.85
83a -9.8189 104a -0.2734 2.16
84a -9.6813 97a -1.3641 7.47
84a -9.6813 103a -0.3146 4.4
84a -9.6813 104a -0.2734 7.79
85a -8.9874 102a -0.5266 3.23
86a -8.7627 104a -0.2734 4.81
87a -8.5818 105a 0.0073 2.46

199 singlet∆E (eV): 7.80Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.8189 98a -1.1707 5.84
83a -9.8189 99a -1.1064 4.3
84a -9.6813 97a -1.3641 1.44
84a -9.6813 104a -0.2734 6.78
86a -8.7627 103a -0.3146 3.15
86a -8.7627 104a -0.2734 5.49
87a -8.5818 105a 0.0073 1.15
88a -8.5154 105a 0.0073 1.05
88a -8.5154 106a 0.0837 5.5
89a -7.7560 109a 0.5103 1.05

200 singlet∆E (eV): 7.80Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.8189 104a -0.2734 1.77
84a -9.6813 97a -1.3641 2.58
84a -9.6813 103a -0.3146 1.21
84a -9.6813 104a -0.2734 11.1
86a -8.7627 104a -0.2734 13.6
88a -8.5154 106a 0.0837 4.5
89a -7.7560 110a 0.5971 1.2
89a -7.7560 111a 0.6780 1.28
90a -7.4559 112a 0.9361 1.2
90a -7.4559 115a 1.0867 1.99

Final results

Total Energy -1854.17432693 Eh
Final Single Point Energy -1854.08586118
Nuclear Repulsion 2508.68955432 Eh

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